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

• ChemBase ID: 40491
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1c(n[nH]c1)SCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CSc1n[nH]cn1
• InChI: InChI=1S/C10H11N3OS/c1-14-9-4-2-8(3-5-9)6-15-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
• InChIKey: KFYAPEBBSZVGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxyphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
• Synonyms: 3-(4-Methoxybenzylthio)-1H-1,2,4-triazole; methyl 4-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]phenyl ether; Methyl 4-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]-phenyl ether; 3-[(4-甲氧基苄基)硫代]-1H-1,2,4-三唑

Database IDs

• CAS Number: 17357-75-4
• MDL Number: MFCD01211112
• PubChem SID: 162045254
• PubChem CID: 720484

CALCULATED PROPERTIES

• Acid pKa: 9.087763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3608205
• LogD (pH = 7.4): 2.3522954
• Log P: 2.360937
• Molar Refractivity: 62.7494 cm^3
• Polarizability: 23.287138 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°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%