N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C15H19ClN6O3 — CID 119670857

IUPACN-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C15H18N6O3.ClH/c1-10-2-3-12(21(23)24)8-13(10)17-15(22)14-9-20(19-18-14)11-4-6-16-7-5-11;/h2-3,8-9,11,16H,4-7H2,1H3,(H,17,22);1H
InChIKeyJHTOXIMYCMHCMY-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.09
Rot. Bonds4

About N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119670857) has the molecular formula C15H19ClN6O3 and a molecular weight of 366.81 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119670857
Molecular FormulaC15H19ClN6O3
Molecular Weight366.81 g/mol
Exact Mass366.12
IUPAC NameN-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C15H18N6O3.ClH/c1-10-2-3-12(21(23)24)8-13(10)17-15(22)14-9-20(19-18-14)11-4-6-16-7-5-11;/h2-3,8-9,11,16H,4-7H2,1H3,(H,17,22);1H
InChIKeyJHTOXIMYCMHCMY-UHFFFAOYSA-N
XLogP2.09
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.09
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

N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-(3-bromo-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119704614
N-[4-(3-chlorophenyl)-2-methylphenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119769723
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696278
N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119778293
N-(2-methoxy-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119740560
N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815921
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119717744
N-(2-chlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282984
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-(6-methyl-2-pyridinyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283426

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119670857) is N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C2CCNCC2)nn1.Cl.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is JHTOXIMYCMHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3.ClH/c1-10-2-3-12(21(23)24)8-13(10)17-15(22)14-9-20(19-18-14)11-4-6-16-7-5-11;/h2-3,8-9,11,16H,4-7H2,1H3,(H,17,22);1H.
What are the key properties of N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of 2.09, 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-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119670857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).