N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C16H18N6O3 — CID 119455217

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC1CC2CCC(C1)N2)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N6O3/c23-16(20-13-6-11-2-3-12(7-13)19-11)10-1-4-14(15(5-10)22(24)25)21-9-17-8-18-21/h1,4-5,8-9,11-13,19H,2-3,6-7H2,(H,20,23)
InChIKeyBQDRNKBYYSISFN-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.19
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 119455217) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID119455217
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC1CC2CCC(C1)N2)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N6O3/c23-16(20-13-6-11-2-3-12(7-13)19-11)10-1-4-14(15(5-10)22(24)25)21-9-17-8-18-21/h1,4-5,8-9,11-13,19H,2-3,6-7H2,(H,20,23)
InChIKeyBQDRNKBYYSISFN-UHFFFAOYSA-N
XLogP1.19
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.19
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

3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119459662
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119572335
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26008405
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 119455217) is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(NC1CC2CCC(C1)N2)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is BQDRNKBYYSISFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c23-16(20-13-6-11-2-3-12(7-13)19-11)10-1-4-14(15(5-10)22(24)25)21-9-17-8-18-21/h1,4-5,8-9,11-13,19H,2-3,6-7H2,(H,20,23).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 342.36 g/mol, XLogP of 1.19, 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)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 119455217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).