1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride

C15H19ClN6O3 — CID 119463346

IUPAC1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C15H18N6O3.ClH/c22-15(17-9-11-3-2-6-16-8-11)14-10-20(19-18-14)12-4-1-5-13(7-12)21(23)24;/h1,4-5,7,10-11,16H,2-3,6,8-9H2,(H,17,22);1H
InChIKeyYMRBCUUXVMNMJI-UHFFFAOYSA-N
MW366.81 g/mol
LogP1.33
Rot. Bonds5

About 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride

1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119463346) has the molecular formula C15H19ClN6O3 and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
PubChem CID119463346
Molecular FormulaC15H19ClN6O3
Molecular Weight366.81 g/mol
Exact Mass366.12
IUPAC Name1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C15H18N6O3.ClH/c22-15(17-9-11-3-2-6-16-8-11)14-10-20(19-18-14)12-4-1-5-13(7-12)21(23)24;/h1,4-5,7,10-11,16H,2-3,6,8-9H2,(H,17,22);1H
InChIKeyYMRBCUUXVMNMJI-UHFFFAOYSA-N
XLogP1.33
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 51.33
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

1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
1-phenyl-N-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 119461356
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
1-(3-nitrophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-3-carboxamide
CID 119557613
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
N-(piperidin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119464473
1-(3-chlorophenyl)-N-(piperidin-3-ylmethyl)pyrazole-3-carboxamide;hydrochloride
CID 119461402
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
3-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 119460321
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride (CID 119463346) is 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride is Cl.O=C(NCC1CCCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is YMRBCUUXVMNMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3.ClH/c22-15(17-9-11-3-2-6-16-8-11)14-10-20(19-18-14)12-4-1-5-13(7-12)21(23)24;/h1,4-5,7,10-11,16H,2-3,6,8-9H2,(H,17,22);1H.
What are the key properties of 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride?
1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119463346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).