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

• ChemBase ID: 239765
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: n1(c(nnc1COc1ccccc1)SCC(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccco1)COc1ccccc1
• InChI: InChI=1S/C16H15N3O4S/c20-15(21)11-24-16-18-17-14(10-23-12-5-2-1-3-6-12)19(16)9-13-7-4-8-22-13/h1-8H,9-11H2,(H,20,21)
• InChIKey: GZNFTUKYWBPAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03047620
• PubChem SID: 164295675
• PubChem CID: 860231

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6457598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1691615
• LogD (pH = 7.4): -1.3052652
• Log P: 2.0218048
• Molar Refractivity: 89.9964 cm^3
• Polarizability: 33.933815 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 8

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%