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

• ChemBase ID: 51850
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(nn(c1)C)CO
• Canonical SMILES: OCc1ncn(n1)C
• InChI: InChI=1S/C4H7N3O/c1-7-3-5-4(2-8)6-7/h3,8H,2H2,1H3
• InChIKey: WEDYTSQNYJKOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (1-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (1-Methyl-1H-[1,2,4]triazol-3-yl)methanol; (1-Methyl-1H-1,2,4-triazol-3-yl)methanol; (1-Methyl-1H-[1,2,4]triazol-3-yl)-Methanol

Database IDs

• CAS Number: 135242-93-2
• MDL Number: MFCD16710296
• PubChem SID: 162056613
• PubChem CID: 10351670

CALCULATED PROPERTIES

• Acid pKa: 13.421109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6471854
• LogD (pH = 7.4): -0.6471567
• Log P: -0.64715594
• Molar Refractivity: 40.4621 cm^3
• Polarizability: 10.545067 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 75 °C; 72-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%