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

C16H20N6O3 — CID 120643837

IUPAC4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-10-3-4-12(9-13(10)22(24)25)15(23)19-16-18-14(20-21(16)2)11-5-7-17-8-6-11/h3-4,9,11,17H,5-8H2,1-2H3,(H,18,19,20,23)
InChIKeyAWLNEHOZNYAWBH-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.75
Rot. Bonds4

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

4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide (PubChem CID 120643837) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
PubChem CID120643837
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-10-3-4-12(9-13(10)22(24)25)15(23)19-16-18-14(20-21(16)2)11-5-7-17-8-6-11/h3-4,9,11,17H,5-8H2,1-2H3,(H,18,19,20,23)
InChIKeyAWLNEHOZNYAWBH-UHFFFAOYSA-N
XLogP1.75
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.75
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-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
4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
CID 120642931
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 120644378
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)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
CID 120642671
3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120643486
4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120642156
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-(trifluoromethyl)benzamide;hydrochloride
CID 120644020

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide (CID 120643837) is 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide is Cc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
The InChIKey is AWLNEHOZNYAWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10-3-4-12(9-13(10)22(24)25)15(23)19-16-18-14(20-21(16)2)11-5-7-17-8-6-11/h3-4,9,11,17H,5-8H2,1-2H3,(H,18,19,20,23).
What are the key properties of 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide?
4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide has a molecular weight of 344.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 120643837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).