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

• ChemBase ID: 231980
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(nnc1S)C1CC1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C12H13N3S/c16-12-14-13-11(10-6-7-10)15(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
• InChIKey: KERPBPQHHRPCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03986051
• PubChem SID: 164287890
• PubChem CID: 2478591

CALCULATED PROPERTIES

• Acid pKa: 7.947091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5210216
• LogD (pH = 7.4): 2.418908
• Log P: 2.5227914
• Molar Refractivity: 68.0613 cm^3
• Polarizability: 25.400442 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%