5-methyl-1-(4-phenylphenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 272473
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(nnn(c1C)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H13N3O2/c1-11-15(16(20)21)17-18-19(11)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)
• InChIKey: AEDOBTXOXIEISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-phenylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(4-phenylphenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(4-phenylphenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18380698
• PubChem SID: 164328383
• PubChem CID: 50987690

CALCULATED PROPERTIES

• Acid pKa: 2.8477128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.968735
• LogD (pH = 7.4): 0.07824374
• Log P: 3.5684085
• Molar Refractivity: 79.9468 cm^3
• Polarizability: 31.578802 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%