4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249714
• Molecular Formular: C15H12N4OS
• Molecular Mass: 296.34698
• Monoisotopic Mass: 296.07318202
• SMILES: n1(c(c2c[nH]c3c2cccc3)nnc1S)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H12N4OS/c21-15-18-17-14(19(15)9-10-4-3-7-20-10)12-8-16-13-6-2-1-5-11(12)13/h1-8,16H,9H2,(H,18,21)
• InChIKey: PJGKCLZIXFCNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-furylmethyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07312996
• PubChem SID: 164305624
• PubChem CID: 16226697

CALCULATED PROPERTIES

• Acid pKa: 7.8092666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8016274
• LogD (pH = 7.4): 2.6670842
• Log P: 2.8037093
• Molar Refractivity: 94.8004 cm^3
• Polarizability: 33.03722 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%