2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile

C12H16N4O2 — CID 46881995

IUPAC2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(C2CCCC2)c1=O
InChIInChI=1S/C12H16N4O2/c1-2-7-15-11(17)10(8-13)14-16(12(15)18)9-5-3-4-6-9/h9H,2-7H2,1H3
InChIKeyGMPNYGQKFOQKHI-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.80
Rot. Bonds3

About 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile

2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (PubChem CID 46881995) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
PubChem CID46881995
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(C2CCCC2)c1=O
InChIInChI=1S/C12H16N4O2/c1-2-7-15-11(17)10(8-13)14-16(12(15)18)9-5-3-4-6-9/h9H,2-7H2,1H3
InChIKeyGMPNYGQKFOQKHI-UHFFFAOYSA-N
XLogP0.80
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (CID 46881995) is 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is CCCn1c(=O)c(C#N)nn(C2CCCC2)c1=O.
What is the InChIKey of 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is GMPNYGQKFOQKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-7-15-11(17)10(8-13)14-16(12(15)18)9-5-3-4-6-9/h9H,2-7H2,1H3.
What are the key properties of 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).