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

• ChemBase ID: 258536
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1(c(nnc1C)CO)C
• Canonical SMILES: Cn1c(CO)nnc1C
• InChI: InChI=1S/C5H9N3O/c1-4-6-7-5(3-9)8(4)2/h9H,3H2,1-2H3
• InChIKey: SUYSEWOAGPULMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857828
• PubChem SID: 164314446
• PubChem CID: 18726738

CALCULATED PROPERTIES

• Acid pKa: 13.84755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4535452
• LogD (pH = 7.4): -1.4531239
• Log P: -1.4531184
• Molar Refractivity: 34.7093 cm^3
• Polarizability: 12.30102 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -2.0

Product Information

• Purity: 95%