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

• ChemBase ID: 239751
• Molecular Formular: C13H11N3O4S
• Molecular Mass: 305.30914
• Monoisotopic Mass: 305.04702685
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)Cc1occc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccco1)c1ccco1
• InChI: InChI=1S/C13H11N3O4S/c17-11(18)8-21-13-15-14-12(10-4-2-6-20-10)16(13)7-9-3-1-5-19-9/h1-6H,7-8H2,(H,17,18)
• InChIKey: QIRIEGTYGKUHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03444963
• PubChem SID: 164295661
• PubChem CID: 857587

CALCULATED PROPERTIES

• Acid pKa: 3.7992744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2363576
• LogD (pH = 7.4): -1.7960087
• Log P: 1.4668534
• Molar Refractivity: 87.0861 cm^3
• Polarizability: 29.005795 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%