4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

C16H22N4O2 — CID 22514518

IUPAC4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12
InChIInChI=1S/C16H22N4O2/c1-3-14-17-20(16(22)13-5-4-8-19(13)14)11-15(21)18-9-6-12(2)7-10-18/h4-5,8,12H,3,6-7,9-11H2,1-2H3
InChIKeyJPIMFLIYRIGJBF-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.32
Rot. Bonds3

About 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 22514518) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID22514518
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12
InChIInChI=1S/C16H22N4O2/c1-3-14-17-20(16(22)13-5-4-8-19(13)14)11-15(21)18-9-6-12(2)7-10-18/h4-5,8,12H,3,6-7,9-11H2,1-2H3
InChIKeyJPIMFLIYRIGJBF-UHFFFAOYSA-N
XLogP1.32
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 22514518) is 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is CCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12.
What is the InChIKey of 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is JPIMFLIYRIGJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-14-17-20(16(22)13-5-4-8-19(13)14)11-15(21)18-9-6-12(2)7-10-18/h4-5,8,12H,3,6-7,9-11H2,1-2H3.
What are the key properties of 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 302.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 22514518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).