3-cyclopropyl-1-phenyl-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 252414
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)S
• Canonical SMILES: Sc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C11H11N3S/c15-11-12-10(8-6-7-8)13-14(11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,13,15)
• InChIKey: HQFPFIJRKXJFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-phenyl-1H-1,2,4-triazole-5-thiol
• IUPAC Traditional name: 5-cyclopropyl-2-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 3-cyclopropyl-1-phenyl-1H-1,2,4-triazole-5-thiol

Database IDs

• MDL Number: MFCD08444307
• PubChem SID: 164308324
• PubChem CID: 16227207

CALCULATED PROPERTIES

• Acid pKa: 7.822578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.315566
• LogD (pH = 7.4): 3.1841366
• Log P: 3.317558
• Molar Refractivity: 63.1005 cm^3
• Polarizability: 24.308071 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%