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

C14H11N5O — CID 11140020

IUPAC8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCCn1c(-c2ccccc2)c(C#N)c(=O)n2cnnc12
InChIInChI=1S/C14H11N5O/c1-2-18-12(10-6-4-3-5-7-10)11(8-15)13(20)19-9-16-17-14(18)19/h3-7,9H,2H2,1H3
InChIKeyZXYTWOVSZRBDSW-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.45
Rot. Bonds2

About 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 11140020) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID11140020
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCCn1c(-c2ccccc2)c(C#N)c(=O)n2cnnc12
InChIInChI=1S/C14H11N5O/c1-2-18-12(10-6-4-3-5-7-10)11(8-15)13(20)19-9-16-17-14(18)19/h3-7,9H,2H2,1H3
InChIKeyZXYTWOVSZRBDSW-UHFFFAOYSA-N
XLogP1.45
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 11140020) is 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is CCn1c(-c2ccccc2)c(C#N)c(=O)n2cnnc12.
What is the InChIKey of 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is ZXYTWOVSZRBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-2-18-12(10-6-4-3-5-7-10)11(8-15)13(20)19-9-16-17-14(18)19/h3-7,9H,2H2,1H3.
What are the key properties of 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 265.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 11140020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).