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

• ChemBase ID: 27779
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: n1(c(nnc1S)c1occc1)C(C)C
• Canonical SMILES: CC(n1c(S)nnc1c1ccco1)C
• InChI: InChI=1S/C9H11N3OS/c1-6(2)12-8(10-11-9(12)14)7-4-3-5-13-7/h3-6H,1-2H3,(H,11,14)
• InChIKey: AXBDLAPZXGIMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423463
• PubChem SID: 160991086
• PubChem CID: 4511231

CALCULATED PROPERTIES

• Acid pKa: 7.6555443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7509383
• LogD (pH = 7.4): 1.5710125
• Log P: 1.7538573
• Molar Refractivity: 68.2687 cm^3
• Polarizability: 21.929266 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false