3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole

• ChemBase ID: 239706
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: n1c(n[nH]c1)SCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CSc1n[nH]cn1
• InChI: InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
• InChIKey: IPYLPWUQKVUWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole
• Synonyms: 3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole; 3-[(4-Chlorobenzyl)thio]-1H-1,2,4-triazole; 3-[(4-氯苄基)硫代]-1H-1,2,4-三唑

Database IDs

• CAS Number: 134796-34-2
• MDL Number: MFCD01211119
• PubChem SID: 164295616
• PubChem CID: 719011

CALCULATED PROPERTIES

• Acid pKa: 9.087763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1225364
• LogD (pH = 7.4): 3.1140115
• Log P: 3.1226532
• Molar Refractivity: 61.091 cm^3
• Polarizability: 22.644482 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%