4-[3-methyl-5-(2-methylphenyl)-4H-1,2,4-triazol-4-yl]phenol

• ChemBase ID: 240050
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(n(c(nn1)C)c1ccc(cc1)O)c1c(C)cccc1
• Canonical SMILES: Oc1ccc(cc1)n1c(C)nnc1c1ccccc1C
• InChI: InChI=1S/C16H15N3O/c1-11-5-3-4-6-15(11)16-18-17-12(2)19(16)13-7-9-14(20)10-8-13/h3-10,20H,1-2H3
• InChIKey: GINQGXZZJJBLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-methyl-5-(2-methylphenyl)-4H-1,2,4-triazol-4-yl]phenol
• IUPAC Traditional name: 4-[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-yl]phenol
• Synonyms: 4-[3-methyl-5-(2-methylphenyl)-4H-1,2,4-triazol-4-yl]phenol

Database IDs

• MDL Number: MFCD11101069
• PubChem SID: 164295960
• PubChem CID: 45934289

CALCULATED PROPERTIES

• Acid pKa: 10.7911825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6021063
• LogD (pH = 7.4): 2.6025167
• Log P: 2.6027
• Molar Refractivity: 100.787 cm^3
• Polarizability: 30.961538 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%