5-phenyl-[1,2,4]triazolo[4,3-c]quinazoline-3-thiol

• ChemBase ID: 58631
• Molecular Formular: C15H10N4S
• Molecular Mass: 278.3317
• Monoisotopic Mass: 278.06261734
• SMILES: c1ccc2c(c1)c1nnc(n1c(n2)c1ccccc1)S
• Canonical SMILES: Sc1nnc2n1c(nc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C15H10N4S/c20-15-18-17-14-11-8-4-5-9-12(11)16-13(19(14)15)10-6-2-1-3-7-10/h1-9H,(H,18,20)
• InChIKey: CSVJMHCUZOQXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-[1,2,4]triazolo[4,3-c]quinazoline-3-thiol
• IUPAC Traditional name: 5-phenyl-[1,2,4]triazolo[4,3-c]quinazoline-3-thiol
• Synonyms: 5-Phenyl[1,2,4]triazolo[4,3-c]quinazoline-3-thiol

Database IDs

• MDL Number: MFCD07763381
• PubChem SID: 162063394
• PubChem CID: 4772873

CALCULATED PROPERTIES

• Acid pKa: 8.06029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7771304
• LogD (pH = 7.4): 2.69597
• Log P: 2.7782981
• Molar Refractivity: 93.0115 cm^3
• Polarizability: 32.428303 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false