4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

C22H26N4O5 — CID 121115243

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C22H26N4O5/c1-3-25-20(23-26(22(25)29)12-13-30-2)15-8-10-24(11-9-15)21(28)19-14-17(27)16-6-4-5-7-18(16)31-19/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyRYENJSWKIRPJMK-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.84
Rot. Bonds6

About 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115243) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115243
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C22H26N4O5/c1-3-25-20(23-26(22(25)29)12-13-30-2)15-8-10-24(11-9-15)21(28)19-14-17(27)16-6-4-5-7-18(16)31-19/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyRYENJSWKIRPJMK-UHFFFAOYSA-N
XLogP1.84
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115243) is 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is RYENJSWKIRPJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-3-25-20(23-26(22(25)29)12-13-30-2)15-8-10-24(11-9-15)21(28)19-14-17(27)16-6-4-5-7-18(16)31-19/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 426.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).