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

• ChemBase ID: 233318
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccccc1)c1ccco1
• InChI: InChI=1S/C15H13N3O3S/c19-13(20)10-22-15-17-16-14(12-7-4-8-21-12)18(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
• InChIKey: MLYSOGGVQZUNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02596625
• PubChem SID: 164289228
• PubChem CID: 705953

CALCULATED PROPERTIES

• Acid pKa: 4.295792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1780179
• LogD (pH = 7.4): -0.55952376
• Log P: 2.4066067
• Molar Refractivity: 94.6952 cm^3
• Polarizability: 32.058205 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.034

Product Information

• Purity: 95%