5-ethyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

• ChemBase ID: 115107
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c12n(c(cc(=O)[nH]1)CC)c(nn2)S
• Canonical SMILES: CCc1cc(=O)[nH]c2n1c(S)nn2
• InChI: InChI=1S/C7H8N4OS/c1-2-4-3-5(12)8-6-9-10-7(13)11(4)6/h3H,2H2,1H3,(H,10,13)(H,8,9,12)
• InChIKey: AYUOLDRJEWTXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• IUPAC Traditional name: 5-ethyl-3-sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• Synonyms: 5-ethyl-3-mercapto[1,2,4]triazolo[4,3-{a}]pyrimidin-7(8{H})-one

Database IDs

• MDL Number: MFCD11986381
• PubChem SID: 162100098
• PubChem CID: 33676522

CALCULATED PROPERTIES

• Acid pKa: 7.476948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8338879
• LogD (pH = 7.4): 0.5871382
• Log P: 0.8382714
• Molar Refractivity: 54.6523 cm^3
• Polarizability: 18.903305 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.365

Product Information

• Purity: 95+%