N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C17H23ClN6O3 — CID 119815921

IUPACN-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCCC(NC(=O)c1cn(C2CCNCC2)nn1)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-2-15(12-4-3-5-14(10-12)23(25)26)19-17(24)16-11-22(21-20-16)13-6-8-18-9-7-13;/h3-5,10-11,13,15,18H,2,6-9H2,1H3,(H,19,24);1H
InChIKeyVSXXDDFAQAVVAS-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.41
Rot. Bonds6

About N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119815921) has the molecular formula C17H23ClN6O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119815921
Molecular FormulaC17H23ClN6O3
Molecular Weight394.86 g/mol
Exact Mass394.15
IUPAC NameN-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCCC(NC(=O)c1cn(C2CCNCC2)nn1)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-2-15(12-4-3-5-14(10-12)23(25)26)19-17(24)16-11-22(21-20-16)13-6-8-18-9-7-13;/h3-5,10-11,13,15,18H,2,6-9H2,1H3,(H,19,24);1H
InChIKeyVSXXDDFAQAVVAS-UHFFFAOYSA-N
XLogP2.41
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.41
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-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119699892
N-[1-(3-ethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119745541
N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670857
N-[1-(3-ethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119745542
N-(1,1-diphenylpropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119716613
N-(2-amino-1-naphthalen-2-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 122081229
N-(1,1-diphenylpropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119716614
N-(3-phenylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119790461
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696278
1-piperidin-4-yl-N-(1-pyridin-3-ylethyl)triazole-4-carboxamide
CID 119998839
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341
1-piperidin-4-yl-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]triazole-4-carboxamide
CID 119900394

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119815921) is N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is CCC(NC(=O)c1cn(C2CCNCC2)nn1)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is VSXXDDFAQAVVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3.ClH/c1-2-15(12-4-3-5-14(10-12)23(25)26)19-17(24)16-11-22(21-20-16)13-6-8-18-9-7-13;/h3-5,10-11,13,15,18H,2,6-9H2,1H3,(H,19,24);1H.
What are the key properties of N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119815921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).