4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride

C17H23ClN6O3 — CID 120642931

IUPAC4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
SMILESCCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-3-11-4-5-13(10-14(11)23(25)26)16(24)20-17-19-15(21-22(17)2)12-6-8-18-9-7-12;/h4-5,10,12,18H,3,6-9H2,1-2H3,(H,19,20,21,24);1H
InChIKeyNSOZKRFUXSJSOK-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.43
Rot. Bonds5

About 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride

4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 120642931) has the molecular formula C17H23ClN6O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
PubChem CID120642931
Molecular FormulaC17H23ClN6O3
Molecular Weight394.86 g/mol
Exact Mass394.15
IUPAC Name4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
SMILESCCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-3-11-4-5-13(10-14(11)23(25)26)16(24)20-17-19-15(21-22(17)2)12-6-8-18-9-7-12;/h4-5,10,12,18H,3,6-9H2,1-2H3,(H,19,20,21,24);1H
InChIKeyNSOZKRFUXSJSOK-UHFFFAOYSA-N
XLogP2.43
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.43
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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Launch Full Analysis

Related Compounds

4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 120643837
3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
CID 120642237
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 120643432
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-propylbenzamide;hydrochloride
CID 120644118
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 120644378
1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide
CID 120642634
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
CID 120642671
4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643371
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
3-(methoxymethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643387

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride (CID 120642931) is 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride is CCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is NSOZKRFUXSJSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3.ClH/c1-3-11-4-5-13(10-14(11)23(25)26)16(24)20-17-19-15(21-22(17)2)12-6-8-18-9-7-12;/h4-5,10,12,18H,3,6-9H2,1-2H3,(H,19,20,21,24);1H.
What are the key properties of 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride?
4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120642931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).