RefChem:357333
Also known as 2-[[4-(2-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid, ({4-(2-Methoxyphenyl)-5-[(naphthalen-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
Key facts
What buyers check first
- CAS number
- 68614-64-2
- Formula
- C22H19N3O3S
- Molar mass
- 405.48 g/mol
- HS code
- 293399
- Category
- Screening compounds
What is RefChem:357333?
Plain description, key identifiers and synonyms
RefChem:357333 is a chemical substance with the molecular formula C22H19N3O3S and a molar mass of 405.48 g/mol. Its CAS registry number is 68614-64-2. The IUPAC name is 2-[[4-(2-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 2-[[4-(2-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- CAS number
- 68614-64-2 CAS number cross-checked
- Molecular formula
- C22H19N3O3S
- InChIKey
- TUXOKLCAKSFZNZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H19N3O3S/c1-28-19-12-5-4-11-18(19)25-20(23-24-22(25)29-14-21(26)27)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13-14H2,1H3,(H,26,27)
- SMILES (canonical and isomeric)
- COC1=CC=CC=C1N2C(=NN=C2SCC(=O)O)CC3=CC=CC4=CC=CC=C43
Synonyms
- 2-[[4-(2-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- ({4-(2-Methoxyphenyl)-5-[(naphthalen-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
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 | 405.48 g/molcalc.Computed value |
|---|---|
| Exact mass | 405.1147 Dacalc.Computed value |
| LogP (octanol/water) | 4.2calc.Computed value |
| Topological polar surface area | 77.24 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 5calc.Computed value |
| Rotatable bonds | 7calc.Computed value |
| Heavy atoms | 29calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.14calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
RefChem:357333 suppliers
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RefChem:357333 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
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 RefChem:357333 is traded under.
Heterocyclic compounds with nitrogen hetero-atom(s) only, other
- Slovenia31.7%
- Italy24.2%
- United States5.0%
* Partner reported figures, a lower bound.
The HS code shown for RefChem:357333 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![2-[[5-(Naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid chemical structure, C21H17N3O2S, CAS 68614-60-8](/s/OMNALNBDQLKNRM-UHFFFAOYSA-N.svg)
![2-[[4-(2-Methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]acetic acid chemical structure, C12H13N3O3S, CAS 731001-98-2](/s/BIORTDPZPGFJGS-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![N-[(E)-1-(1H-Benzimidazol-2-yl)-2-thiophen-2-ylethenyl]-3,4-dimethoxybenzamide chemical structure, C22H19N3O3S, CAS 1164514-90-2](/s/WLKUKVVCHULREC-QGOAFFKASA-N.svg)
![Furan-2-yl-[4-(phenothiazine-10-carbonyl)piperazin-1-yl]methanone chemical structure, C22H19N3O3S, CAS 827619-66-9](/s/AXMGDJIFGWCFOG-UHFFFAOYSA-N.svg)
![1-(3,4-Dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone chemical structure, C22H19N3O3S, CAS 862191-67-1](/s/HCUVOVMXCRQQCR-UHFFFAOYSA-N.svg)
![Ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate chemical structure, C22H19N3O3S, CAS 296262-26-5](/s/APRYCGREHFUOSY-UHFFFAOYSA-N.svg)
![(Z)-3-(Benzo[d][1,3]dioxol-5-yl)-N-(2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acrylamide chemical structure, C22H19N3O3S, CAS 1164457-27-5](/s/MYAZHACNXHGTBQ-CLFYSBASSA-N.svg)
![3-Methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide chemical structure, C22H19N3O3S, CAS 898455-55-5](/s/AFYLRKSILRDNNO-UHFFFAOYSA-N.svg)
![4-Methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide chemical structure, C22H19N3O3S, CAS 898455-58-8](/s/LPQOSDYCXWKQAP-UHFFFAOYSA-N.svg)
![2,4-Dimethoxy-N-(2-methyl-3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzamide chemical structure, C22H19N3O3S, CAS 863593-52-6](/s/OCTDWBMVECDYJD-UHFFFAOYSA-N.svg)
Frequently asked questions
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- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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