2-{[4-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 253010
• Molecular Formular: C10H8ClN3O2S
• Molecular Mass: 269.70742
• Monoisotopic Mass: 269.00257519
• SMILES: n1(c(nnc1)SCC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nncn1c1cccc(c1)Cl
• InChI: InChI=1S/C10H8ClN3O2S/c11-7-2-1-3-8(4-7)14-6-12-13-10(14)17-5-9(15)16/h1-4,6H,5H2,(H,15,16)
• InChIKey: PAHLYSDTLRDXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• CAS Number: 66297-69-6
• MDL Number: MFCD08691293
• PubChem SID: 164308920
• PubChem CID: 12396515

CALCULATED PROPERTIES

• Acid pKa: 3.5445607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71748936
• LogD (pH = 7.4): -2.218648
• Log P: 1.1116276
• Molar Refractivity: 77.4918 cm^3
• Polarizability: 25.733473 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%