2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile

C14H14N4O2 — CID 46881948

IUPAC2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2cccc(C)c2)c1=O
InChIInChI=1S/C14H14N4O2/c1-3-7-17-13(19)12(9-15)16-18(14(17)20)11-6-4-5-10(2)8-11/h4-6,8H,3,7H2,1-2H3
InChIKeyUEIIYYDRMJZPLI-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.98
Rot. Bonds3

About 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile

2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (PubChem CID 46881948) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
PubChem CID46881948
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2cccc(C)c2)c1=O
InChIInChI=1S/C14H14N4O2/c1-3-7-17-13(19)12(9-15)16-18(14(17)20)11-6-4-5-10(2)8-11/h4-6,8H,3,7H2,1-2H3
InChIKeyUEIIYYDRMJZPLI-UHFFFAOYSA-N
XLogP0.98
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (CID 46881948) is 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is CCCn1c(=O)c(C#N)nn(-c2cccc(C)c2)c1=O.
What is the InChIKey of 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is UEIIYYDRMJZPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-3-7-17-13(19)12(9-15)16-18(14(17)20)11-6-4-5-10(2)8-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 270.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).