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

• ChemBase ID: 234713
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c12n(c3c(c(=O)n1CCCC)cccc3)c(nn2)S
• Canonical SMILES: CCCCn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C13H14N4OS/c1-2-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19/h4-7H,2-3,8H2,1H3,(H,15,19)
• InChIKey: NURBAHNZLYZFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337004
• PubChem SID: 164290623
• PubChem CID: 2120114

CALCULATED PROPERTIES

• Acid pKa: 7.684746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8305507
• LogD (pH = 7.4): 1.6579959
• Log P: 1.8333
• Molar Refractivity: 87.644 cm^3
• Polarizability: 29.263231 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%