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

C21H21N5O4 — CID 90540917

IUPAC2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N5O4/c1-23-21(28)25(17-9-3-2-4-10-17)19(22-23)16-8-6-12-24(14-16)20(27)15-7-5-11-18(13-15)26(29)30/h2-5,7,9-11,13,16H,6,8,12,14H2,1H3
InChIKeyHFSHKJDTNDHOLY-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.50
Rot. Bonds4

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

2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540917) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540917
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N5O4/c1-23-21(28)25(17-9-3-2-4-10-17)19(22-23)16-8-6-12-24(14-16)20(27)15-7-5-11-18(13-15)26(29)30/h2-5,7,9-11,13,16H,6,8,12,14H2,1H3
InChIKeyHFSHKJDTNDHOLY-UHFFFAOYSA-N
XLogP2.50
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90541010
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
5-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540913
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
2-methyl-5-[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 95193379
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
5-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540989
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one (CID 90540917) is 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is HFSHKJDTNDHOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-23-21(28)25(17-9-3-2-4-10-17)19(22-23)16-8-6-12-24(14-16)20(27)15-7-5-11-18(13-15)26(29)30/h2-5,7,9-11,13,16H,6,8,12,14H2,1H3.
What are the key properties of 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 407.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).