3-methyl-2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]butanoic acid

• ChemBase ID: 250379
• Molecular Formular: C11H13N3O2S2
• Molecular Mass: 283.36982
• Monoisotopic Mass: 283.04491867
• SMILES: n1(c(nnc1S)c1sccc1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1c(S)nnc1c1cccs1)C(=O)O)C
• InChI: InChI=1S/C11H13N3O2S2/c1-6(2)8(10(15)16)14-9(12-13-11(14)17)7-4-3-5-18-7/h3-6,8H,1-2H3,(H,13,17)(H,15,16)
• InChIKey: AXQPGYCJXARJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[3-sulfanyl-5-(thiophen-2-yl)-1,2,4-triazol-4-yl]butanoic acid
• Synonyms: 2-(3-mercapto-5-thien-2-yl-4H-1,2,4-triazol-4-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD07366395
• PubChem SID: 164306289
• PubChem CID: 16226757

CALCULATED PROPERTIES

• Acid pKa: 4.272864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3794243
• LogD (pH = 7.4): -0.4788261
• Log P: 2.6316185
• Molar Refractivity: 83.1744 cm^3
• Polarizability: 28.040546 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.583

Product Information

• Purity: 95%