1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione

C16H19N3O4 — CID 12741099

IUPAC1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCCOC1(n2[nH]c(=O)n(-c3ccccc3)c2=O)CCCCC1=O
InChIInChI=1S/C16H19N3O4/c1-2-23-16(11-7-6-10-13(16)20)19-15(22)18(14(21)17-19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,17,21)
InChIKeyJYXGRDBZTUGOSY-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.16
Rot. Bonds4

About 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione

1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 12741099) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID12741099
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCCOC1(n2[nH]c(=O)n(-c3ccccc3)c2=O)CCCCC1=O
InChIInChI=1S/C16H19N3O4/c1-2-23-16(11-7-6-10-13(16)20)19-15(22)18(14(21)17-19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,17,21)
InChIKeyJYXGRDBZTUGOSY-UHFFFAOYSA-N
XLogP1.16
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-4-phenyl-1,2,4-triazolidine-3,5-dione
CID 70937889
4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione
CID 101118935
4-phenyl-1-propyl-1,2,4-triazolidine-3,5-dione
CID 121221372
(1R,6R)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
CID 818417
(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
CID 818418
ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
CID 177427395
2,2-diethoxycyclodecan-1-one
CID 54056974
(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 25222343
2-benzyl-2-methoxycyclohexan-1-one
CID 11806160
1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
CID 10613286
(2S)-2-[ethyl(methyl)amino]-2-phenylcyclohexan-1-one
CID 166169525
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione (CID 12741099) is 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione is CCOC1(n2[nH]c(=O)n(-c3ccccc3)c2=O)CCCCC1=O.
What is the InChIKey of 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is JYXGRDBZTUGOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-23-16(11-7-6-10-13(16)20)19-15(22)18(14(21)17-19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,17,21).
What are the key properties of 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 317.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 12741099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).