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

C12H8N6O2 — CID 66281944

IUPAC5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H8N6O2/c13-5-7-3-8(14)1-2-9(7)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,14H2,(H,17,19)
InChIKeyCKKPYFGCCANYSS-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.66
Rot. Bonds2

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

5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (PubChem CID 66281944) has the molecular formula C12H8N6O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
PubChem CID66281944
Molecular FormulaC12H8N6O2
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H8N6O2/c13-5-7-3-8(14)1-2-9(7)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,14H2,(H,17,19)
InChIKeyCKKPYFGCCANYSS-UHFFFAOYSA-N
XLogP0.66
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.66
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 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The IUPAC name of 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (CID 66281944) is 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is N#Cc1cc(N)ccc1Oc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The InChIKey is CKKPYFGCCANYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2/c13-5-7-3-8(14)1-2-9(7)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,14H2,(H,17,19).
What are the key properties of 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile has a molecular weight of 268.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is sourced from PubChem (CID 66281944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).