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

• ChemBase ID: 307204
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: n1(c(nnc1S)c1cnccc1)C(C)C
• Canonical SMILES: CC(n1c(S)nnc1c1cccnc1)C
• InChI: InChI=1S/C10H12N4S/c1-7(2)14-9(12-13-10(14)15)8-4-3-5-11-6-8/h3-7H,1-2H3,(H,13,15)
• InChIKey: LHGOGSSATFKPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90871-42-4
• MDL Number: MFCD08691557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.462911
• LogD (pH = 7.4): 1.3453746
• Log P: 1.4759382
• Molar Refractivity: 73.7209 cm^3
• Polarizability: 24.147612 Å^3
• Polar Surface Area: 43.6 Å^2