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

C16H20N6O3S — CID 120643432

IUPACN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3S/c1-21-16(18-14(20-21)10-5-7-17-8-6-10)19-15(23)11-3-4-13(26-2)12(9-11)22(24)25/h3-4,9-10,17H,5-8H2,1-2H3,(H,18,19,20,23)
InChIKeyFUWVOEDVPZGXTO-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.16
Rot. Bonds5

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

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 120643432) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID120643432
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3S/c1-21-16(18-14(20-21)10-5-7-17-8-6-10)19-15(23)11-3-4-13(26-2)12(9-11)22(24)25/h3-4,9-10,17H,5-8H2,1-2H3,(H,18,19,20,23)
InChIKeyFUWVOEDVPZGXTO-UHFFFAOYSA-N
XLogP2.16
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
CID 120642237
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
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
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643906
4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120642156
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
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

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide (CID 120643432) is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is FUWVOEDVPZGXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-21-16(18-14(20-21)10-5-7-17-8-6-10)19-15(23)11-3-4-13(26-2)12(9-11)22(24)25/h3-4,9-10,17H,5-8H2,1-2H3,(H,18,19,20,23).
What are the key properties of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 376.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 120643432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).