2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile

C11H8N4O — CID 4873717

IUPAC2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(-n2cnc(=O)c(C#N)n2)cc1
InChIInChI=1S/C11H8N4O/c1-8-2-4-9(5-3-8)15-7-13-11(16)10(6-12)14-15/h2-5,7H,1H3
InChIKeyACASEXBTKUAPGO-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.81
Rot. Bonds1

About 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile

2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 4873717) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID4873717
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(-n2cnc(=O)c(C#N)n2)cc1
InChIInChI=1S/C11H8N4O/c1-8-2-4-9(5-3-8)15-7-13-11(16)10(6-12)14-15/h2-5,7H,1H3
InChIKeyACASEXBTKUAPGO-UHFFFAOYSA-N
XLogP0.81
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile (CID 4873717) is 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile is Cc1ccc(-n2cnc(=O)c(C#N)n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ACASEXBTKUAPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c1-8-2-4-9(5-3-8)15-7-13-11(16)10(6-12)14-15/h2-5,7H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 212.21 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 4873717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).