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

• ChemBase ID: 238784
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(n[nH]c1C)CO
• Canonical SMILES: OCc1n[nH]c(n1)C
• InChI: InChI=1S/C4H7N3O/c1-3-5-4(2-8)7-6-3/h8H,2H2,1H3,(H,5,6,7)
• InChIKey: BMTFHVKZYIOHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1183178-48-4
• MDL Number: MFCD12766835
• PubChem SID: 164294694
• PubChem CID: 22099238

CALCULATED PROPERTIES

• Acid pKa: 8.975653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44658035
• LogD (pH = 7.4): -0.5600122
• Log P: -0.4448765
• Molar Refractivity: 29.6868 cm^3
• Polarizability: 10.545925 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.05

Product Information

• Purity: 95%