2-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 271199
• Molecular Formular: C12H8N4O2S
• Molecular Mass: 272.28252
• Monoisotopic Mass: 272.03679652
• SMILES: n1(nc(c2nc(cs2)C(=O)O)cn1)c1ccccc1
• Canonical SMILES: OC(=O)c1csc(n1)c1cnn(n1)c1ccccc1
• InChI: InChI=1S/C12H8N4O2S/c17-12(18)10-7-19-11(14-10)9-6-13-16(15-9)8-4-2-1-3-5-8/h1-7H,(H,17,18)
• InChIKey: CCVIAGQMPFKJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-phenyl-1,2,3-triazol-4-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12462767
• PubChem SID: 164327109
• PubChem CID: 43140166

CALCULATED PROPERTIES

• Acid pKa: 3.1669788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25300398
• LogD (pH = 7.4): -1.5105684
• Log P: 2.0631
• Molar Refractivity: 90.4898 cm^3
• Polarizability: 26.970476 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%