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

• ChemBase ID: 231736
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1C)S)Cc1ccccc1
• Canonical SMILES: Cc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C10H11N3S/c1-8-11-12-10(14)13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14)
• InChIKey: KPEVOVMFLHPYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91129-84-9
• MDL Number: MFCD00957205
• PubChem SID: 164287646
• PubChem CID: 723293

CALCULATED PROPERTIES

• Acid pKa: 7.945016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.740989
• LogD (pH = 7.4): 1.6386722
• Log P: 1.7429953
• Molar Refractivity: 60.6621 cm^3
• Polarizability: 22.446236 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%