3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile

C13H10N6O2 — CID 66281625

IUPAC3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESCc1nc(Oc2ccc(C#N)cc2N)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H10N6O2/c1-7-16-12(5-11-17-18-13(20)19(7)11)21-10-3-2-8(6-14)4-9(10)15/h2-5H,15H2,1H3,(H,18,20)
InChIKeyGIBPHXNACVXTBW-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.97
Rot. Bonds2

About 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile

3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (PubChem CID 66281625) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
PubChem CID66281625
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESCc1nc(Oc2ccc(C#N)cc2N)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H10N6O2/c1-7-16-12(5-11-17-18-13(20)19(7)11)21-10-3-2-8(6-14)4-9(10)15/h2-5H,15H2,1H3,(H,18,20)
InChIKeyGIBPHXNACVXTBW-UHFFFAOYSA-N
XLogP0.97
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The IUPAC name of 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (CID 66281625) is 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The canonical SMILES for 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is Cc1nc(Oc2ccc(C#N)cc2N)cc2n[nH]c(=O)n12.
What is the InChIKey of 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The InChIKey is GIBPHXNACVXTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2/c1-7-16-12(5-11-17-18-13(20)19(7)11)21-10-3-2-8(6-14)4-9(10)15/h2-5H,15H2,1H3,(H,18,20).
What are the key properties of 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile has a molecular weight of 282.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is sourced from PubChem (CID 66281625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).