4-methyl-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 269844
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: c1(sc(nc1C)c1nnc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1nnc[nH]1
• InChI: InChI=1S/C7H6N4O2S/c1-3-4(7(12)13)14-6(10-3)5-8-2-9-11-5/h2H,1H3,(H,12,13)(H,8,9,11)
• InChIKey: XZBFQXAAKWSAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD17167159
• PubChem SID: 164325754
• PubChem CID: 50987692

CALCULATED PROPERTIES

• Acid pKa: 3.0500245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.556152
• LogD (pH = 7.4): -3.6515782
• Log P: -0.31484503
• Molar Refractivity: 71.1362 cm^3
• Polarizability: 17.998196 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%