N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C17H19N5O3 — CID 24981900

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O3/c23-17(19-9-8-13-4-2-1-3-5-13)14-6-7-15(16(10-14)22(24)25)21-12-18-11-20-21/h4,6-7,10-12H,1-3,5,8-9H2,(H,19,23)
InChIKeyMAQUQAQZXMSJMR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.80
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24981900) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24981900
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O3/c23-17(19-9-8-13-4-2-1-3-5-13)14-6-7-15(16(10-14)22(24)25)21-12-18-11-20-21/h4,6-7,10-12H,1-3,5,8-9H2,(H,19,23)
InChIKeyMAQUQAQZXMSJMR-UHFFFAOYSA-N
XLogP2.80
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 17385459
ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379085
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51942763
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-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24981900) is N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is MAQUQAQZXMSJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-17(19-9-8-13-4-2-1-3-5-13)14-6-7-15(16(10-14)22(24)25)21-12-18-11-20-21/h4,6-7,10-12H,1-3,5,8-9H2,(H,19,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 341.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24981900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).