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

• ChemBase ID: 275466
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1(c(nnc1CC)CO)C
• Canonical SMILES: CCc1nnc(n1C)CO
• InChI: InChI=1S/C6H11N3O/c1-3-5-7-8-6(4-10)9(5)2/h10H,3-4H2,1-2H3
• InChIKey: YQAGDVIEWLZWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917365
• PubChem SID: 164331376
• PubChem CID: 53613687

CALCULATED PROPERTIES

• Acid pKa: 13.842849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7529185
• LogD (pH = 7.4): -0.7525869
• Log P: -0.75258255
• Molar Refractivity: 39.3362 cm^3
• Polarizability: 14.125918 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): -1.321

Product Information

• Purity: 95%