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

• ChemBase ID: 27778
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: n1(c(nnc1S)c1occc1)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C9H11N3OS/c1-2-5-12-8(10-11-9(12)14)7-4-3-6-13-7/h3-4,6H,2,5H2,1H3,(H,11,14)
• InChIKey: SXEBSEVWCFKQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423462
• PubChem SID: 160991085
• PubChem CID: 855098

CALCULATED PROPERTIES

• Acid pKa: 7.6583605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8569041
• LogD (pH = 7.4): 1.6779059
• Log P: 1.8598046
• Molar Refractivity: 68.3739 cm^3
• Polarizability: 21.929308 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false