1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-3-ol

• ChemBase ID: 241380
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(nc(nc1)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cnc(n1)O)C
• InChI: InChI=1S/C10H11N3O/c1-7-3-4-8(2)9(5-7)13-6-11-10(14)12-13/h3-6H,1-2H3,(H,12,14)
• InChIKey: FNUGJRDCWDZPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)-1,2,4-triazol-3-ol
• Synonyms: 1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-3-ol

Database IDs

• MDL Number: MFCD04036085
• PubChem SID: 164297290
• PubChem CID: 55250507

CALCULATED PROPERTIES

• Acid pKa: 9.842395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7745888
• LogD (pH = 7.4): 2.7730715
• Log P: 2.7746081
• Molar Refractivity: 55.6031 cm^3
• Polarizability: 20.656641 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%