5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C12H7N5O — CID 11042753

IUPAC5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH]ncn2c1=O
InChIInChI=1S/C12H7N5O/c13-6-9-10(8-4-2-1-3-5-8)15-12-16-14-7-17(12)11(9)18/h1-5,7H,(H,15,16)
InChIKeyVFVJVXZDNLMKGD-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.96
Rot. Bonds1

About 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 11042753) has the molecular formula C12H7N5O and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID11042753
Molecular FormulaC12H7N5O
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH]ncn2c1=O
InChIInChI=1S/C12H7N5O/c13-6-9-10(8-4-2-1-3-5-8)15-12-16-14-7-17(12)11(9)18/h1-5,7H,(H,15,16)
InChIKeyVFVJVXZDNLMKGD-UHFFFAOYSA-N
XLogP0.96
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 11042753) is 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccccc2)nc2[nH]ncn2c1=O.
What is the InChIKey of 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is VFVJVXZDNLMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O/c13-6-9-10(8-4-2-1-3-5-8)15-12-16-14-7-17(12)11(9)18/h1-5,7H,(H,15,16).
What are the key properties of 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 237.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 11042753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).