3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol hydrochloride

• ChemBase ID: 124908
• Molecular Formular: C5H9Cl2N3O
• Molecular Mass: 198.05046
• Monoisotopic Mass: 197.01226728
• SMILES: n1c(n[nH]c1CCCO)Cl.Cl
• Canonical SMILES: OCCCc1nc(n[nH]1)Cl.Cl
• InChI: InChI=1S/C5H8ClN3O.ClH/c6-5-7-4(8-9-5)2-1-3-10;/h10H,1-3H2,(H,7,8,9);1H
• InChIKey: NLVMZHOYJQTROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219261
• PubChem CID: 52997055

CALCULATED PROPERTIES

• Acid pKa: 8.903243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3307806
• LogD (pH = 7.4): 0.31786236
• Log P: 0.33095112
• Molar Refractivity: 40.0154 cm^3
• Polarizability: 14.455958 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl