4-amino-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71843
• Molecular Formular: C11H9N5S
• Molecular Mass: 243.28766
• Monoisotopic Mass: 243.05786631
• SMILES: n1(c(nnc1c1nc2c(cc1)cccc2)S)N
• Canonical SMILES: Nn1c(S)nnc1c1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H9N5S/c12-16-10(14-15-11(16)17)9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,12H2,(H,15,17)
• InChIKey: XPUBIZGPHKHYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(quinolin-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-quinolin-2-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103827
• PubChem CID: 1855452

CALCULATED PROPERTIES

• Acid pKa: 7.897836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2727557
• LogD (pH = 7.4): 1.1597472
• Log P: 1.2744576
• Molar Refractivity: 81.2578 cm^3
• Polarizability: 27.372337 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT