4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

C6H3N5O — CID 135432415

IUPAC4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]cnc12
InChIInChI=1S/C6H3N5O/c7-1-4-2-10-11-5(4)8-3-9-6(11)12/h2-3H,(H,8,9,12)
InChIKeyWKLFOEXJOITUBC-UHFFFAOYSA-N
MW161.12 g/mol
LogP-0.71
Rot. Bonds

About 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 135432415) has the molecular formula C6H3N5O and a molecular weight of 161.12 g/mol. Its IUPAC name is 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID135432415
Molecular FormulaC6H3N5O
Molecular Weight161.12 g/mol
Exact Mass161.03
IUPAC Name4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]cnc12
InChIInChI=1S/C6H3N5O/c7-1-4-2-10-11-5(4)8-3-9-6(11)12/h2-3H,(H,8,9,12)
InChIKeyWKLFOEXJOITUBC-UHFFFAOYSA-N
XLogP-0.71
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 135432415) is 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is N#Cc1cnn2c(=O)[nH]cnc12.
What is the InChIKey of 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is WKLFOEXJOITUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O/c7-1-4-2-10-11-5(4)8-3-9-6(11)12/h2-3H,(H,8,9,12).
What are the key properties of 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 161.12 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 135432415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).