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

C14H14N4O3 — CID 2822546

IUPAC2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C14H14N4O3/c1-3-8-17-13(19)12(9-15)16-18(14(17)20)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyUOKBKNQLRSRHOZ-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.68
Rot. Bonds4

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

2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (PubChem CID 2822546) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
PubChem CID2822546
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C14H14N4O3/c1-3-8-17-13(19)12(9-15)16-18(14(17)20)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyUOKBKNQLRSRHOZ-UHFFFAOYSA-N
XLogP0.68
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (CID 2822546) is 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is CCCn1c(=O)c(C#N)nn(-c2ccc(OC)cc2)c1=O.
What is the InChIKey of 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is UOKBKNQLRSRHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-3-8-17-13(19)12(9-15)16-18(14(17)20)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 286.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 2822546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).