(4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 242729
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: n1(c(nnc1CO)S)C1CC1
• Canonical SMILES: OCc1nnc(n1C1CC1)S
• InChI: InChI=1S/C6H9N3OS/c10-3-5-7-8-6(11)9(5)4-1-2-4/h4,10H,1-3H2,(H,8,11)
• InChIKey: ZPSBIZKALULEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol

Database IDs

• MDL Number: MFCD22628352
• PubChem SID: 164298639
• PubChem CID: 10397235

CALCULATED PROPERTIES

• Acid pKa: 7.526822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33709273
• LogD (pH = 7.4): -0.5634062
• Log P: -0.33316138
• Molar Refractivity: 44.9629 cm^3
• Polarizability: 16.561329 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.56

Product Information

• Purity: 95%