4-(dimethyl-1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase ID: 283908
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c(nc(n1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1nn(c(n1)C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-12-8(2)14(13-7)10-5-3-9(4-6-10)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: SAZZTADGKDAIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(dimethyl-1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 4-(dimethyl-1H-1,2,4-triazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD14630790
• PubChem SID: 180669439
• PubChem CID: 54595788

CALCULATED PROPERTIES

• Acid pKa: 4.5701027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63562596
• LogD (pH = 7.4): -1.1476592
• Log P: 1.6168381
• Molar Refractivity: 59.9151 cm^3
• Polarizability: 22.38371 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%