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

C19H18N6O4 — CID 24982239

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cccc(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18N6O4/c1-12-4-3-5-15(13(12)2)23-18(26)9-21-19(27)14-6-7-16(17(8-14)25(28)29)24-11-20-10-22-24/h3-8,10-11H,9H2,1-2H3,(H,21,27)(H,23,26)
InChIKeyFFEBOCCEVQRYCJ-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.16
Rot. Bonds6

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

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24982239) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24982239
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cccc(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18N6O4/c1-12-4-3-5-15(13(12)2)23-18(26)9-21-19(27)14-6-7-16(17(8-14)25(28)29)24-11-20-10-22-24/h3-8,10-11H,9H2,1-2H3,(H,21,27)(H,23,26)
InChIKeyFFEBOCCEVQRYCJ-UHFFFAOYSA-N
XLogP2.16
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.16
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-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24681947
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25163444
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24982239) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1cccc(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is FFEBOCCEVQRYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-12-4-3-5-15(13(12)2)23-18(26)9-21-19(27)14-6-7-16(17(8-14)25(28)29)24-11-20-10-22-24/h3-8,10-11H,9H2,1-2H3,(H,21,27)(H,23,26).
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 394.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24982239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).