N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride

C17H21ClN6O3 — CID 119458149

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC2CC3CCC(C2)N3)nnn1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H20N6O3.ClH/c1-10-16(17(24)19-13-7-11-5-6-12(8-13)18-11)20-21-22(10)14-3-2-4-15(9-14)23(25)26;/h2-4,9,11-13,18H,5-8H2,1H3,(H,19,24);1H
InChIKeyLWUWHJSCBUHJDW-UHFFFAOYSA-N
MW392.85 g/mol
LogP1.92
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119458149) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119458149
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC2CC3CCC(C2)N3)nnn1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H20N6O3.ClH/c1-10-16(17(24)19-13-7-11-5-6-12(8-13)18-11)20-21-22(10)14-3-2-4-15(9-14)23(25)26;/h2-4,9,11-13,18H,5-8H2,1H3,(H,19,24);1H
InChIKeyLWUWHJSCBUHJDW-UHFFFAOYSA-N
XLogP1.92
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 51.92
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

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (CID 119458149) is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NC2CC3CCC(C2)N3)nnn1-c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is LWUWHJSCBUHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3.ClH/c1-10-16(17(24)19-13-7-11-5-6-12(8-13)18-11)20-21-22(10)14-3-2-4-15(9-14)23(25)26;/h2-4,9,11-13,18H,5-8H2,1H3,(H,19,24);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 392.85 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119458149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).