2-{[4-cyclopropyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 269812
• Molecular Formular: C11H11N3O2S2
• Molecular Mass: 281.35394
• Monoisotopic Mass: 281.02926861
• SMILES: n1(c(nnc1SCC(=O)O)c1sccc1)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1C1CC1)c1cccs1
• InChI: InChI=1S/C11H11N3O2S2/c15-9(16)6-18-11-13-12-10(8-2-1-5-17-8)14(11)7-3-4-7/h1-2,5,7H,3-4,6H2,(H,15,16)
• InChIKey: BIRFQJKADVXZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-cyclopropyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-cyclopropyl-5-(thiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[4-cyclopropyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD11538934
• PubChem SID: 164325722
• PubChem CID: 28832841

CALCULATED PROPERTIES

• Acid pKa: 4.3108325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6498709
• LogD (pH = 7.4): -1.0907141
• Log P: 1.8645996
• Molar Refractivity: 81.7928 cm^3
• Polarizability: 27.255976 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%