5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 249242
• Molecular Formular: C7H5N5O
• Molecular Mass: 175.1475
• Monoisotopic Mass: 175.04940981
• SMILES: n12c([nH]c(c(c1=O)C#N)C)ncn2
• Canonical SMILES: N#Cc1c(C)[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C7H5N5O/c1-4-5(2-8)6(13)12-7(11-4)9-3-10-12/h3H,1H3,(H,9,10,11)
• InChIKey: YJSQJTOIXRQEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC Traditional name: 5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• Synonyms: 5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

Database IDs

• PubChem SID: 164305152
• PubChem CID: 21972240

CALCULATED PROPERTIES

• Acid pKa: 9.375287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.027882239
• LogD (pH = 7.4): 0.02359315
• Log P: 0.02793723
• Molar Refractivity: 47.0937 cm^3
• Polarizability: 15.652544 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.949

Product Information

• Purity: 95%