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

C21H29N5O7 — CID 121115238

IUPAC5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H29N5O7/c1-5-24-19(22-25(21(24)28)10-11-31-2)14-6-8-23(9-7-14)20(27)15-12-17(32-3)18(33-4)13-16(15)26(29)30/h12-14H,5-11H2,1-4H3
InChIKeyQBJFCKSVHVNVBC-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.66
Rot. Bonds9

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

5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115238) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115238
Molecular FormulaC21H29N5O7
Molecular Weight463.49 g/mol
Exact Mass463.21
IUPAC Name5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H29N5O7/c1-5-24-19(22-25(21(24)28)10-11-31-2)14-6-8-23(9-7-14)20(27)15-12-17(32-3)18(33-4)13-16(15)26(29)30/h12-14H,5-11H2,1-4H3
InChIKeyQBJFCKSVHVNVBC-UHFFFAOYSA-N
XLogP1.66
TPSA130.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 71793159
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115211
N-ethyl-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115333
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-5-[1-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115091
4-ethyl-2-(2-methoxyethyl)-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 72717136
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115207
2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115451
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115281
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115214

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115238) is 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is QBJFCKSVHVNVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7/c1-5-24-19(22-25(21(24)28)10-11-31-2)14-6-8-23(9-7-14)20(27)15-12-17(32-3)18(33-4)13-16(15)26(29)30/h12-14H,5-11H2,1-4H3.
What are the key properties of 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 463.49 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).