2-(propan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

• ChemBase ID: 122780
• Molecular Formular: C12H12N4S
• Molecular Mass: 244.31548
• Monoisotopic Mass: 244.0782674
• SMILES: n12c(nc(n1)C(C)C)c1c(nc2S)cccc1
• Canonical SMILES: CC(c1nn2c(n1)c1ccccc1nc2S)C
• InChI: InChI=1S/C12H12N4S/c1-7(2)10-14-11-8-5-3-4-6-9(8)13-12(17)16(11)15-10/h3-7H,1-2H3,(H,13,17)
• InChIKey: IUGWUOSFOGGGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• IUPAC Traditional name: 2-isopropyl-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• Synonyms: 2-isopropyl-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

Database IDs

• PubChem SID: 162217133
• PubChem CID: 16653110

CALCULATED PROPERTIES

• Acid pKa: 7.9033194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9513826
• LogD (pH = 7.4): 3.8395
• Log P: 3.9532094
• Molar Refractivity: 80.3348 cm^3
• Polarizability: 27.547901 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true