5-imino-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 189518
• Molecular Formular: C4H4N6O
• Molecular Mass: 152.11416
• Monoisotopic Mass: 152.04465878
• SMILES: c12c(c(=O)[nH]c(=N)[nH]1)nn[nH]2
• Canonical SMILES: N=c1[nH]c(=O)c2c([nH]1)[nH]nn2
• InChI: InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
• InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-imino-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 5-imino-3H,4H,6H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Database IDs

• PubChem SID: 164245428
• PubChem CID: 8646

CALCULATED PROPERTIES

• Acid pKa: 8.259228
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.1926797
• LogD (pH = 7.4): -0.24666238
• Log P: -0.19194143
• Molar Refractivity: 47.1738 cm^3
• Polarizability: 12.326128 Å^3
• Polar Surface Area: 106.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds