4-[4-(butan-2-yl)phenyl]-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 232494
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c12n(c3c(c(=O)n1c1ccc(cc1)C(CC)C)cccc3)c(nn2)S
• Canonical SMILES: CCC(c1ccc(cc1)n1c(=O)c2ccccc2n2c1nnc2S)C
• InChI: InChI=1S/C19H18N4OS/c1-3-12(2)13-8-10-14(11-9-13)22-17(24)15-6-4-5-7-16(15)23-18(22)20-21-19(23)25/h4-12H,3H2,1-2H3,(H,21,25)
• InChIKey: VYKRXNSTDHIOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(butan-2-yl)phenyl]-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 4-[4-(sec-butyl)phenyl]-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 4-(4-sec-butylphenyl)-1-mercapto[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

Database IDs

• MDL Number: MFCD04614709
• PubChem SID: 164288404
• PubChem CID: 3795359

CALCULATED PROPERTIES

• Acid pKa: 7.472262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.893425
• LogD (pH = 7.4): 3.6417022
• Log P: 3.8979
• Molar Refractivity: 112.3398 cm^3
• Polarizability: 38.76177 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.079

Product Information

• Purity: 95%