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

• ChemBase ID: 18662
• Molecular Formular: C5H10N4O
• Molecular Mass: 142.1591
• Monoisotopic Mass: 142.08546096
• SMILES: [nH]1c(nnc1CCCO)N
• Canonical SMILES: Nc1nnc([nH]1)CCCO
• InChI: InChI=1S/C5H10N4O/c6-5-7-4(8-9-5)2-1-3-10/h10H,1-3H2,(H3,6,7,8,9)
• InChIKey: JCYHSFGSMIVOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-4H-1,2,4-triazol-3-yl)propan-1-ol; 3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-amino-4H-1,2,4-triazol-3-yl)propan-1-ol; 3-(5-amino-2H-1,2,4-triazol-3-yl)propan-1-ol
• Synonyms: 3-(5-Amino-4H-[1,2,4]triazol-3-yl)-propan-1-ol; 3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-ol

Database IDs

• CAS Number: 18595-97-6
• MDL Number: MFCD03473186; MFCD00087505
• PubChem SID: 160981969
• PubChem CID: 2060087

CALCULATED PROPERTIES

• Acid pKa: 11.472196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4287255
• LogD (pH = 7.4): -1.41902
• Log P: -1.4188612
• Molar Refractivity: 39.0 cm^3
• Polarizability: 13.544147 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.583

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%