2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 239770
• Molecular Formular: C14H12N4O3S
• Molecular Mass: 316.33508
• Monoisotopic Mass: 316.06301126
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)Cc1occc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccco1)c1cccnc1
• InChI: InChI=1S/C14H12N4O3S/c19-12(20)9-22-14-17-16-13(10-3-1-5-15-7-10)18(14)8-11-4-2-6-21-11/h1-7H,8-9H2,(H,19,20)
• InChIKey: KZFKNVVXRBAQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03120462
• PubChem SID: 164295680
• PubChem CID: 705955

CALCULATED PROPERTIES

• Acid pKa: 3.627067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39666376
• LogD (pH = 7.4): -2.0081763
• Log P: 0.62174666
• Molar Refractivity: 92.5383 cm^3
• Polarizability: 31.179634 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%