2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 60065
• Molecular Formular: C13H11N5O2S
• Molecular Mass: 301.32374
• Monoisotopic Mass: 301.06334562
• SMILES: c1(nc(sc1)Nc1ccc(Cn2ncnc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1ccc(cc1)Cn1cncn1
• InChI: InChI=1S/C13H11N5O2S/c19-12(20)11-6-21-13(17-11)16-10-3-1-9(2-4-10)5-18-8-14-7-15-18/h1-4,6-8H,5H2,(H,16,17)(H,19,20)
• InChIKey: OZSLFMOWJYFHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[4-(1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-((4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)amino)thiazole-4-carboxylic acid; 2-{[4-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13176409
• PubChem SID: 162025806
• PubChem CID: 45494701

CALCULATED PROPERTIES

• Acid pKa: 3.9343362
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.68087405
• LogD (pH = 7.4): -0.93651223
• Log P: 2.147514
• Molar Refractivity: 88.8002 cm^3
• Polarizability: 28.560463 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false