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

C20H27N5O5 — CID 121115211

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H27N5O5/c1-3-23-19(21-24(20(23)27)12-13-30-2)16-8-10-22(11-9-16)18(26)14-15-4-6-17(7-5-15)25(28)29/h4-7,16H,3,8-14H2,1-2H3
InChIKeyINEOXGHVSKQOME-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.57
Rot. Bonds8

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

4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115211) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115211
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H27N5O5/c1-3-23-19(21-24(20(23)27)12-13-30-2)16-8-10-22(11-9-16)18(26)14-15-4-6-17(7-5-15)25(28)29/h4-7,16H,3,8-14H2,1-2H3
InChIKeyINEOXGHVSKQOME-UHFFFAOYSA-N
XLogP1.57
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115207
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115800
5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115238
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115281
4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 71793165
N-ethyl-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115333
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115214
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 121115335
5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115133
5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115268
3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
CID 71793167
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115193

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115211) is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is INEOXGHVSKQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-3-23-19(21-24(20(23)27)12-13-30-2)16-8-10-22(11-9-16)18(26)14-15-4-6-17(7-5-15)25(28)29/h4-7,16H,3,8-14H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 417.47 g/mol, XLogP of 1.57, 8 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-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).