4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid

• ChemBase ID: 241121
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c(nnc1C)c1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nnc(n1C)C
• InChI: InChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-3-5-9(6-4-8)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: HTBDTXFBBBIGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(dimethyl-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD17251880
• PubChem SID: 164297031
• PubChem CID: 62926719

CALCULATED PROPERTIES

• Acid pKa: 3.9000692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73109055
• LogD (pH = 7.4): -2.3150084
• Log P: 0.6233321
• Molar Refractivity: 70.9242 cm^3
• Polarizability: 22.392185 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.128

Product Information

• Purity: 95%