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

• ChemBase ID: 232675
• Molecular Formular: C9H6N4OS
• Molecular Mass: 218.23514
• Monoisotopic Mass: 218.02623183
• SMILES: n12c(nnc1S)c(=O)[nH]c1c2cccc1
• Canonical SMILES: O=c1[nH]c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
• InChIKey: WDUVQRMZWGBWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 540760-27-8
• MDL Number: MFCD04619512
• PubChem SID: 164288585
• PubChem CID: 2487501

CALCULATED PROPERTIES

• Acid pKa: 7.3681564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4521212
• LogD (pH = 7.4): 0.15345131
• Log P: 0.4578
• Molar Refractivity: 70.6584 cm^3
• Polarizability: 21.918104 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%