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

• ChemBase ID: 16650
• Molecular Formular: C3H6N4O
• Molecular Mass: 114.10594
• Monoisotopic Mass: 114.05416083
• SMILES: c1(nc([nH]n1)N)CO
• Canonical SMILES: OCc1n[nH]c(n1)N
• InChI: InChI=1S/C3H6N4O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H3,4,5,6,7)
• InChIKey: WQWSMVWRGAFPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27277-03-8
• MDL Number: MFCD02933180
• PubChem SID: 160979957
• PubChem CID: 222697

CALCULATED PROPERTIES

• Acid pKa: 8.29729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7552039
• LogD (pH = 7.4): -0.79614395
• Log P: -0.74577445
• Molar Refractivity: 29.4198 cm^3
• Polarizability: 9.9743 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false