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

• ChemBase ID: 27794
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c1(n(c(nn1)S)CCC)c1c(occ1)C
• Canonical SMILES: CCCn1c(S)nnc1c1ccoc1C
• InChI: InChI=1S/C10H13N3OS/c1-3-5-13-9(11-12-10(13)15)8-4-6-14-7(8)2/h4,6H,3,5H2,1-2H3,(H,12,15)
• InChIKey: ZFBAFHPNZIQWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 725218-33-7
• MDL Number: MFCD03423475
• PubChem SID: 160991101
• PubChem CID: 3325807

CALCULATED PROPERTIES

• Acid pKa: 7.728494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1368666
• LogD (pH = 7.4): 1.9798093
• Log P: 2.1393647
• Molar Refractivity: 73.6461 cm^3
• Polarizability: 23.684061 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