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

• ChemBase ID: 268376
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1nc(cn1C)CO
• Canonical SMILES: Cn1cc(nn1)CO
• InChI: InChI=1S/C4H7N3O/c1-7-2-4(3-8)5-6-7/h2,8H,3H2,1H3
• InChIKey: XKKMMJLWDOKNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77177-21-0
• MDL Number: MFCD13190019
• PubChem SID: 164324286
• PubChem CID: 12654349

CALCULATED PROPERTIES

• Acid pKa: 13.90815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66564894
• LogD (pH = 7.4): -0.665648
• Log P: -0.66564786
• Molar Refractivity: 39.6121 cm^3
• Polarizability: 10.548434 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): -1.568

Product Information

• Purity: 95%; 98%