N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H15ClN6O4 — CID 24979155

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN6O4/c1-23(9-17(26)22-14-5-3-13(19)4-6-14)18(27)12-2-7-15(16(8-12)25(28)29)24-11-20-10-21-24/h2-8,10-11H,9H2,1H3,(H,22,26)
InChIKeyIEYZBMWDBIBKCE-UHFFFAOYSA-N
MW414.81 g/mol
LogP2.54
Rot. Bonds6

About N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24979155) has the molecular formula C18H15ClN6O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24979155
Molecular FormulaC18H15ClN6O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN6O4/c1-23(9-17(26)22-14-5-3-13(19)4-6-14)18(27)12-2-7-15(16(8-12)25(28)29)24-11-20-10-21-24/h2-8,10-11H,9H2,1H3,(H,22,26)
InChIKeyIEYZBMWDBIBKCE-UHFFFAOYSA-N
XLogP2.54
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 1473795
4-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2330456
N-(3-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 3818974
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
[4-(3-Chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24816819
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24818004
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979122
N'-(4-methylbenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979161
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979164
3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24979920

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24979155) is N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is IEYZBMWDBIBKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4/c1-23(9-17(26)22-14-5-3-13(19)4-6-14)18(27)12-2-7-15(16(8-12)25(28)29)24-11-20-10-21-24/h2-8,10-11H,9H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 414.81 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24979155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).