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

C16H20N6O3 — CID 120642237

IUPAC3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(C3CCNCC3)nn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-10-9-12(3-4-13(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)
InChIKeyUENZUKDAUFUDCW-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.75
Rot. Bonds4

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

3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide (PubChem CID 120642237) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
PubChem CID120642237
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(C3CCNCC3)nn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-10-9-12(3-4-13(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)
InChIKeyUENZUKDAUFUDCW-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

4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 120643837
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)-4-propylbenzamide;hydrochloride
CID 120644118

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide (CID 120642237) is 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide is Cc1cc(C(=O)Nc2nc(C3CCNCC3)nn2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide?
The InChIKey is UENZUKDAUFUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10-9-12(3-4-13(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 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide?
3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-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 3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 120642237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).