N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride

C16H18ClF3N6O3 — CID 120642671

IUPACN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N6O3.ClH/c1-24-15(21-13(23-24)9-2-4-20-5-3-9)22-14(26)10-6-11(16(17,18)19)8-12(7-10)25(27)28;/h6-9,20H,2-5H2,1H3,(H,21,22,23,26);1H
InChIKeyUGBWSSAAFKYHQA-UHFFFAOYSA-N
MW434.81 g/mol
LogP2.88
Rot. Bonds4

About N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 120642671) has the molecular formula C16H18ClF3N6O3 and a molecular weight of 434.81 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID120642671
Molecular FormulaC16H18ClF3N6O3
Molecular Weight434.81 g/mol
Exact Mass434.11
IUPAC NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N6O3.ClH/c1-24-15(21-13(23-24)9-2-4-20-5-3-9)22-14(26)10-6-11(16(17,18)19)8-12(7-10)25(27)28;/h6-9,20H,2-5H2,1H3,(H,21,22,23,26);1H
InChIKeyUGBWSSAAFKYHQA-UHFFFAOYSA-N
XLogP2.88
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 52.88
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'}

Analyze N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride with MolForge

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Related Compounds

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120644020
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
2-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 120643347
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)-4-methylsulfanyl-3-nitrobenzamide
CID 120643432
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 120644378
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
3,4,5-trimethoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644463
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride (CID 120642671) is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is UGBWSSAAFKYHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O3.ClH/c1-24-15(21-13(23-24)9-2-4-20-5-3-9)22-14(26)10-6-11(16(17,18)19)8-12(7-10)25(27)28;/h6-9,20H,2-5H2,1H3,(H,21,22,23,26);1H.
What are the key properties of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride?
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 434.81 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 120642671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).