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

• ChemBase ID: 232501
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1(c(nnc1C)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)C
• InChI: InChI=1S/C11H11N3O2S/c1-8-12-13-11(17-7-10(15)16)14(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: QZDIYPFBSRPWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD02227063
• PubChem SID: 164288411
• PubChem CID: 865896

CALCULATED PROPERTIES

• Acid pKa: 3.8902502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6248671
• LogD (pH = 7.4): -2.2876844
• Log P: 0.8842037
• Molar Refractivity: 77.1277 cm^3
• Polarizability: 25.576134 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%