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

C21H27N5O5 — CID 121115761

IUPAC4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H27N5O5/c1-14-5-6-15(12-18(14)26(29)30)20(27)23-9-3-4-16(13-23)19-22-24(10-11-31-2)21(28)25(19)17-7-8-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3
InChIKeySIKZMGCHZQMQHJ-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.26
Rot. Bonds7

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

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 121115761) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID121115761
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H27N5O5/c1-14-5-6-15(12-18(14)26(29)30)20(27)23-9-3-4-16(13-23)19-22-24(10-11-31-2)21(28)25(19)17-7-8-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3
InChIKeySIKZMGCHZQMQHJ-UHFFFAOYSA-N
XLogP2.26
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.26
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'}

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

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Related Compounds

5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115762
4-cyclopropyl-5-[1-(3,4-diethoxybenzoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115737
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115896
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115652
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115706
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 121115916
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
4-cyclopropyl-2-(2-methoxyethyl)-5-(1-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115781
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 121115761) is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is SIKZMGCHZQMQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-14-5-6-15(12-18(14)26(29)30)20(27)23-9-3-4-16(13-23)19-22-24(10-11-31-2)21(28)25(19)17-7-8-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 429.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).