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

• ChemBase ID: 252851
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: [nH]1c(nnc1S)C1CC1
• Canonical SMILES: Sc1nnc([nH]1)C1CC1
• InChI: InChI=1S/C5H7N3S/c9-5-6-4(7-8-5)3-1-2-3/h3H,1-2H2,(H2,6,7,8,9)
• InChIKey: UXLAKBJTDVLSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691184
• PubChem SID: 164308761
• PubChem CID: 16227463

CALCULATED PROPERTIES

• Acid pKa: 7.6375184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.57120085
• LogD (pH = 7.4): 0.38276312
• Log P: 0.57464224
• Molar Refractivity: 38.552 cm^3
• Polarizability: 14.069777 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.45

Product Information

• Purity: 95%