4-methyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 250707
• Molecular Formular: C10H8N4OS
• Molecular Mass: 232.26172
• Monoisotopic Mass: 232.0418819
• SMILES: c12n(c3c(c(=O)n1C)cccc3)c(nn2)S
• Canonical SMILES: Cn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C10H8N4OS/c1-13-8(15)6-4-2-3-5-7(6)14-9(13)11-12-10(14)16/h2-5H,1H3,(H,12,16)
• InChIKey: AWMQHQDTPFMYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127570-96-1
• MDL Number: MFCD08271782
• PubChem SID: 164306617
• PubChem CID: 7064071

CALCULATED PROPERTIES

• Acid pKa: 7.47538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62145686
• LogD (pH = 7.4): 0.3710569
• Log P: 0.6259
• Molar Refractivity: 73.7704 cm^3
• Polarizability: 23.74759 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.734

Product Information

• Purity: 95%