2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide

C15H18N6O3 — CID 75396640

IUPAC2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESCn1cnnc1C1CCCN1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O3/c1-19-10-16-18-15(19)13-7-4-8-20(13)9-14(22)17-11-5-2-3-6-12(11)21(23)24/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,17,22)
InChIKeyLBFNWSGJCLZWCA-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide

2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 75396640) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide
PubChem CID75396640
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESCn1cnnc1C1CCCN1CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O3/c1-19-10-16-18-15(19)13-7-4-8-20(13)9-14(22)17-11-5-2-3-6-12(11)21(23)24/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,17,22)
InChIKeyLBFNWSGJCLZWCA-UHFFFAOYSA-N
XLogP1.50
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

N-(2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 47055862
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 120870399
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 82713934
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
2-(2,5-dimethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 64980475
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 19516309
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide (CID 75396640) is 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide is Cn1cnnc1C1CCCN1CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is LBFNWSGJCLZWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-19-10-16-18-15(19)13-7-4-8-20(13)9-14(22)17-11-5-2-3-6-12(11)21(23)24/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,17,22).
What are the key properties of 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide?
2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 330.35 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 75396640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).