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

• ChemBase ID: 12594
• Molecular Formular: C11H9N3O2S
• Molecular Mass: 247.27306
• Monoisotopic Mass: 247.04154754
• SMILES: n1nc(n(c1S)Cc1ccco1)c1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccco1
• InChI: InChI=1S/C11H9N3O2S/c17-11-13-12-10(9-4-2-6-16-9)14(11)7-8-3-1-5-15-8/h1-6H,7H2,(H,13,17)
• InChIKey: FNEXVRSIDFIWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol; 5-Furan-2-yl-4-furan-2-ylmethyl-4H-[1,2,4]-triazole-3-thiol

Database IDs

• MDL Number: MFCD01166545
• PubChem SID: 160975901
• PubChem CID: 764369

CALCULATED PROPERTIES

• Acid pKa: 7.2278137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7574388
• LogD (pH = 7.4): 1.393138
• Log P: 1.765194
• Molar Refractivity: 76.1048 cm^3
• Polarizability: 24.727709 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%