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

• ChemBase ID: 267593
• Molecular Formular: C6H4N4O2S
• Molecular Mass: 196.18656
• Monoisotopic Mass: 196.00549639
• SMILES: n1c(csc1c1nnc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1nnc[nH]1
• InChI: InChI=1S/C6H4N4O2S/c11-6(12)3-1-13-5(9-3)4-7-2-8-10-4/h1-2H,(H,11,12)(H,7,8,10)
• InChIKey: RFGCNIVMVSWMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180930
• PubChem SID: 164323503
• PubChem CID: 43142313

CALCULATED PROPERTIES

• Acid pKa: 3.1777399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.312566
• LogD (pH = 7.4): -3.523553
• Log P: -0.19197693
• Molar Refractivity: 66.3886 cm^3
• Polarizability: 16.2667 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%