5-benzyl-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27886
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1S)Cc1ccccc1)C
• Canonical SMILES: Cn1c(nnc1S)Cc1ccccc1
• InChI: InChI=1S/C10H11N3S/c1-13-9(11-12-10(13)14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
• InChIKey: MJOLNPWSILTXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Benzyl-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 51291-31-7
• MDL Number: MFCD01423137; MFCD02091585
• PubChem SID: 160991193
• PubChem CID: 749683

CALCULATED PROPERTIES

• Acid pKa: 7.913694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8510145
• LogD (pH = 7.4): 1.7417383
• Log P: 1.8528619
• Molar Refractivity: 60.7714 cm^3
• Polarizability: 22.4441 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.1

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%