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

• ChemBase ID: 240648
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1(c(nnc1)CO)C
• Canonical SMILES: Cn1cnnc1CO
• InChI: InChI=1S/C4H7N3O/c1-7-3-5-6-4(7)2-8/h3,8H,2H2,1H3
• InChIKey: CIFUFRVSHZKBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59660-30-9
• MDL Number: MFCD13190102
• PubChem SID: 164296558
• PubChem CID: 15707893

CALCULATED PROPERTIES

• Acid pKa: 13.777941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5762839
• LogD (pH = 7.4): -1.5761845
• Log P: -1.5761831
• Molar Refractivity: 30.2686 cm^3
• Polarizability: 10.553172 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -2.119

Product Information

• Purity: 95%; 95+%; 98%