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

C12H8N6O2 — CID 66281943

IUPAC3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc3n[nH]c(=O)n3cn2)c(N)c1
InChIInChI=1S/C12H8N6O2/c13-5-7-1-2-9(8(14)3-7)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,14H2,(H,17,19)
InChIKeyKHBZJLXNSZERAI-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.66
Rot. Bonds2

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

3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (PubChem CID 66281943) has the molecular formula C12H8N6O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
PubChem CID66281943
Molecular FormulaC12H8N6O2
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc3n[nH]c(=O)n3cn2)c(N)c1
InChIInChI=1S/C12H8N6O2/c13-5-7-1-2-9(8(14)3-7)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,14H2,(H,17,19)
InChIKeyKHBZJLXNSZERAI-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 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The IUPAC name of 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (CID 66281943) is 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The canonical SMILES for 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is N#Cc1ccc(Oc2cc3n[nH]c(=O)n3cn2)c(N)c1.
What is the InChIKey of 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The InChIKey is KHBZJLXNSZERAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2/c13-5-7-1-2-9(8(14)3-7)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 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
3-amino-4-[(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 3-amino-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is sourced from PubChem (CID 66281943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).