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Heterocyclic building blocks

Sbb040972

Also known as 3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole, 3-((4-Methylbenzyl)thio)-1H-1,2,4-triazole, 3-[(4-Methylbenzyl)thio]-1H-1,2,4-triazole

CAS 302804-66-6Formula C10H11N3SMolar mass 205.29 g/molEC 681-669-1
GHS signal word: Warning. Pictograms: Harmful or irritant
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Sbb040972 chemical structure, C10H11N3S, CAS 302804-66-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
302804-66-6
Formula
C10H11N3S
Molar mass
205.29 g/mol
EC number
681-669-1
HS code
293399
Category
Heterocyclic building blocks

What is Sbb040972?

Plain description, key identifiers and synonyms

Sbb040972 is a chemical substance with the molecular formula C10H11N3S and a molar mass of 205.29 g/mol. Its CAS registry number is 302804-66-6. The IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CAS number
302804-66-6 CAS number cross-checked
EC number
681-669-1
Molecular formula
C10H11N3S
MDL number
MFCD01568301
InChIKey
HOZZBLHTOQAIBU-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
SMILES (canonical and isomeric)
CC1=CC=C(C=C1)CSC2=NC=NN2

Synonyms

  • 3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
  • 3-((4-Methylbenzyl)thio)-1H-1,2,4-triazole
  • 3-[(4-Methylbenzyl)thio]-1H-1,2,4-triazole
  • 4-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
  • 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
  • 1H-1,2,4-Triazole, 5-[[(4-methylphenyl)methyl]thio]-
  • 3-(p-tolylmethylsulfanyl)-4H-1,2,4-triazole
  • 5-(p-tolylmethylsulfanyl)-1H-1,2,4-triazole
  • 5-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazole
  • 3-(4-Methyl-benzylsulfanyl)-4H-[1,2,4]triazole
  • 3-[(4-methylphenyl)methylthio]-4H-1,2,4-triazole
  • 5-[(4-methylphenyl)methylthio]-1H-1,2,4-triazole
  • 5-{[(4-Methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
205.29 g/molcalc.
Exact mass
205.0674 Dacalc.
LogP (octanol/water)
2.41calc.
Topological polar surface area
41.57 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
3calc.
Heavy atoms
14calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.2calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(CSc2ncn[nH]2)cc1

c1ccc(CSc2ncn[nH]2)cc1

2 rings, 13 atoms, the 3-Benzylthio-1H-1,2,4-triazole ring system.

180 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

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Sbb040972 price

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Sbb040972 is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Sbb040972 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Sbb040972, based on the data on this page

What is Sbb040972?

Sbb040972 is a chemical substance with the molecular formula C10H11N3S and a molar mass of 205.29 g/mol. Its CAS registry number is 302804-66-6. The IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

What is the CAS number of Sbb040972?

The CAS registry number of Sbb040972 is 302804-66-6.

What is the molecular formula and weight of Sbb040972?

The molecular formula of Sbb040972 is C10H11N3S and its molar mass is 205.29 g/mol.

What is Sbb040972 used for?

Known uses and roles of Sbb040972 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Sbb040972 hazardous?

Sbb040972 carries the GHS signal word "Warning". Main hazards: causes skin irritation, causes serious eye irritation, may cause respiratory irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Sbb040972?

Sbb040972 is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Sbb040972?

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What is the price of Sbb040972?

Suppliers quote Sbb040972 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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