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

• ChemBase ID: 312365
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: c12n(cc3c(n1)CCCC3=O)ncn2
• Canonical SMILES: O=C1CCCc2c1cn1ncnc1n2
• InChI: InChI=1S/C9H8N4O/c14-8-3-1-2-7-6(8)4-13-9(12-7)10-5-11-13/h4-5H,1-3H2
• InChIKey: FRFJXDORDXUYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
• IUPAC Traditional name: 5H,6H,7H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
• Synonyms: 6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one

Database IDs

• CAS Number: 777867-04-6
• MDL Number: MFCD06596355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39434683
• LogD (pH = 7.4): 0.3943474
• Log P: 0.3943474
• Molar Refractivity: 61.4498 cm^3
• Polarizability: 18.258863 Å^3
• Polar Surface Area: 60.15 Å^2