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

• ChemBase ID: 42381
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1c(n[nH]c1)SCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSc1n[nH]cn1
• InChI: InChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
• InChIKey: SNOLZXFLVLBGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{[(3-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
• Synonyms: 3-Methylbenzyl 1H-1,2,4-triazol-3-yl sulfide; 3-[(3-Methylbenzyl)thio]-1H-1,2,4-triazole; 3-[(3-甲基苄基)硫代]-1H-1,2,4-三唑

Database IDs

• CAS Number: 307545-27-3
• MDL Number: MFCD01568454
• PubChem SID: 162047144
• PubChem CID: 675234

CALCULATED PROPERTIES

• Acid pKa: 9.087762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.031913
• LogD (pH = 7.4): 3.0233881
• Log P: 3.0320299
• Molar Refractivity: 61.3274 cm^3
• Polarizability: 22.529852 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 55 °C; 54.6-55.8°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%