N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide

C13H15N5O3 — CID 9420088

IUPACN-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCc1ccc(NC(=O)Cn2nc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H15N5O3/c1-3-10-4-6-11(7-5-10)15-12(19)8-17-9(2)14-13(16-17)18(20)21/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKeyIUBZDEDNNGUWSI-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.70
Rot. Bonds5

About N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide

N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9420088) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9420088
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCc1ccc(NC(=O)Cn2nc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H15N5O3/c1-3-10-4-6-11(7-5-10)15-12(19)8-17-9(2)14-13(16-17)18(20)21/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKeyIUBZDEDNNGUWSI-UHFFFAOYSA-N
XLogP1.70
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1203728
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-[2-(4-ethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485417
2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9420088) is N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide is CCc1ccc(NC(=O)Cn2nc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is IUBZDEDNNGUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-10-4-6-11(7-5-10)15-12(19)8-17-9(2)14-13(16-17)18(20)21/h4-7H,3,8H2,1-2H3,(H,15,19).
What are the key properties of N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 289.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9420088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).