2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide

C20H24N6O5 — CID 121070037

IUPAC2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCn1c(C2CCN(C(=O)C3CC3)CC2)nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C20H24N6O5/c1-23-18(13-8-10-24(11-9-13)19(28)14-2-3-14)22-25(20(23)29)12-17(27)21-15-4-6-16(7-5-15)26(30)31/h4-7,13-14H,2-3,8-12H2,1H3,(H,21,27)
InChIKeyJRJDBVXKCDCTDJ-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.24
Rot. Bonds6

About 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide

2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 121070037) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID121070037
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCn1c(C2CCN(C(=O)C3CC3)CC2)nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C20H24N6O5/c1-23-18(13-8-10-24(11-9-13)19(28)14-2-3-14)22-25(20(23)29)12-17(27)21-15-4-6-16(7-5-15)26(30)31/h4-7,13-14H,2-3,8-12H2,1H3,(H,21,27)
InChIKeyJRJDBVXKCDCTDJ-UHFFFAOYSA-N
XLogP1.24
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
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

N-(3-chlorophenyl)-2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 121070024
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 90542479
N-cyclohexyl-2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 121070045
2-[(2S)-2-methylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8583375
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963
N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
CID 90542476
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115211
2-(2-methylmorpholin-4-yl)-N-(4-nitrophenyl)acetamide
CID 47135180
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8930781

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide (CID 121070037) is 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide is Cn1c(C2CCN(C(=O)C3CC3)CC2)nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is JRJDBVXKCDCTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-23-18(13-8-10-24(11-9-13)19(28)14-2-3-14)22-25(20(23)29)12-17(27)21-15-4-6-16(7-5-15)26(30)31/h4-7,13-14H,2-3,8-12H2,1H3,(H,21,27).
What are the key properties of 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide?
2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 428.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 121070037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).