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

• ChemBase ID: 170830
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(n(nc1)C)CO
• Canonical SMILES: Cn1ncnc1CO
• InChI: InChI=1S/C4H7N3O/c1-7-4(2-8)5-3-6-7/h3,8H,2H2,1H3
• InChIKey: QUAQZVSGXQVIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC Traditional name: (2-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (1-Methyl-1H-1,2,4-triazol-5-yl)methanol; 2-Methyl-2H-1,2,4-triazol-3-ylmethanol; 1-Methyl-1H-1,2,4-triazole-5-methanol; 3-Hydroxymethyl-2-methyl-1,2,4-triazole; (1-methyl-1H-1,2,4-triazol-5-yl)methanol; (2-METHYL-2H-[1,2,4]TRIAZOL-3-YL)-METHANOL

Database IDs

• CAS Number: 91616-36-3
• MDL Number: MFCD06738804
• PubChem SID: 164226740
• PubChem CID: 11073377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9796232
• LogD (pH = 7.4): -0.97959757
• Log P: -0.9795971
• Molar Refractivity: 40.2784 cm^3
• Polarizability: 10.544896 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.820846

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid
• Hydrophobicity(logP): -1.781

Product Information

• Purity: 95%; 98%