1-sulfanyl-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 118134
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n12c([nH]c(=O)c3c1CCCC3)nnc2S
• Canonical SMILES: O=c1[nH]c2nnc(n2c2c1CCCC2)S
• InChI: InChI=1S/C9H10N4OS/c14-7-5-3-1-2-4-6(5)13-8(10-7)11-12-9(13)15/h1-4H2,(H,12,15)(H,10,11,14)
• InChIKey: MSNCCSRVUGAEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfanyl-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 1-sulfanyl-4H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 1-mercapto-6,7,8,9-tetrahydro[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

Database IDs

• MDL Number: MFCD11986941
• PubChem SID: 162089991
• PubChem CID: 3310411

CALCULATED PROPERTIES

• Acid pKa: 7.547162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2109327
• LogD (pH = 7.4): 0.9921405
• Log P: 1.2146646
• Molar Refractivity: 61.8082 cm^3
• Polarizability: 21.848022 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.455

Product Information

• Purity: 95+%