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

• ChemBase ID: 124911
• Molecular Formular: C3H4ClN3O
• Molecular Mass: 133.53636
• Monoisotopic Mass: 133.00428944
• SMILES: n1c(n[nH]c1CO)Cl
• Canonical SMILES: OCc1nc(n[nH]1)Cl
• InChI: InChI=1S/C3H4ClN3O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H,5,6,7)
• InChIKey: NAOLGGDQXSFZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219264
• PubChem CID: 45076267

CALCULATED PROPERTIES

• Acid pKa: 7.7949147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19686577
• LogD (pH = 7.4): -0.33746144
• Log P: -0.1947228
• Molar Refractivity: 30.561 cm^3
• Polarizability: 10.915475 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true