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

C26H26N4O4 — CID 121115512

IUPAC2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H26N4O4/c1-2-29-23(27-30(26(29)33)17-18-8-4-3-5-9-18)19-12-14-28(15-13-19)24(31)21-16-20-10-6-7-11-22(20)34-25(21)32/h3-11,16,19H,2,12-15,17H2,1H3
InChIKeyJJMBZKHLIXEOHP-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.24
Rot. Bonds5

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

2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115512) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115512
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H26N4O4/c1-2-29-23(27-30(26(29)33)17-18-8-4-3-5-9-18)19-12-14-28(15-13-19)24(31)21-16-20-10-6-7-11-22(20)34-25(21)32/h3-11,16,19H,2,12-15,17H2,1H3
InChIKeyJJMBZKHLIXEOHP-UHFFFAOYSA-N
XLogP3.24
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

N-benzyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxamide
CID 39976545
4-methyl-1-(1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 122268630
1-methyl-3-(1-(2-oxo-2H-chromene-3-carbonyl)piperidin-3-yl)-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793196
6-[4-(2-Oxo-2H-chromene-3-carbonyl)piperazin-1-YL]-2-phenyl-2,3-dihydropyridazin-3-one
CID 20934600
2-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]chromene-3-carboxamide
CID 55766260
4-cyclopropyl-1-methyl-3-(1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 76146451
1-methyl-3-(1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl)-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 90540466
3-(1-(8-methoxy-2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 90540513
4-cyclopropyl-1-methyl-3-(1-(2-phenoxybenzoyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90540607
4-cyclopropyl-3-(1-(8-methoxy-2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90540756
3-(1-(8-methoxy-2-oxo-2H-chromene-3-carbonyl)piperidin-3-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 90541012
4-isopropyl-1-methyl-3-(1-(2-phenoxybenzoyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541120

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115512) is 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is JJMBZKHLIXEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-29-23(27-30(26(29)33)17-18-8-4-3-5-9-18)19-12-14-28(15-13-19)24(31)21-16-20-10-6-7-11-22(20)34-25(21)32/h3-11,16,19H,2,12-15,17H2,1H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 458.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).