3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide

C12H14N6O3 — CID 115549338

IUPAC3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
SMILESCCNc1cccc(C(=O)Nc2ncnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3/c1-3-13-9-6-4-5-8(10(9)18(20)21)11(19)16-12-14-7-15-17(12)2/h4-7,13H,3H2,1-2H3,(H,14,15,16,19)
InChIKeyRUOUFDCXHDXYNX-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.41
Rot. Bonds5

About 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide

3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide (PubChem CID 115549338) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
PubChem CID115549338
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
SMILESCCNc1cccc(C(=O)Nc2ncnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3/c1-3-13-9-6-4-5-8(10(9)18(20)21)11(19)16-12-14-7-15-17(12)2/h4-7,13H,3H2,1-2H3,(H,14,15,16,19)
InChIKeyRUOUFDCXHDXYNX-UHFFFAOYSA-N
XLogP1.41
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
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

3-hydrazinyl-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
CID 115549707
3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 115548971
3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 115549100
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408519
3-amino-2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 112576091
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
CID 115548768
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
2,5-difluoro-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 107122204
3-(ethylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540515
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide?
The IUPAC name of 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide (CID 115549338) is 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide?
The canonical SMILES for 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide is CCNc1cccc(C(=O)Nc2ncnn2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide?
The InChIKey is RUOUFDCXHDXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-3-13-9-6-4-5-8(10(9)18(20)21)11(19)16-12-14-7-15-17(12)2/h4-7,13H,3H2,1-2H3,(H,14,15,16,19).
What are the key properties of 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide?
3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 115549338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).