N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide

C22H24N6O4S — CID 126142477

IUPACN-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
SMILESCCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H24N6O4S/c1-4-27-19(12-23-21(30)16-8-6-9-17(11-16)28(31)32)25-26-22(27)33-13-20(29)24-18-10-5-7-14(2)15(18)3/h5-11H,4,12-13H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyUGJRCVMLWAYDEQ-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.48
Rot. Bonds9

About N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide

N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (PubChem CID 126142477) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
PubChem CID126142477
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
SMILESCCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H24N6O4S/c1-4-27-19(12-23-21(30)16-8-6-9-17(11-16)28(31)32)25-26-22(27)33-13-20(29)24-18-10-5-7-14(2)15(18)3/h5-11H,4,12-13H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyUGJRCVMLWAYDEQ-UHFFFAOYSA-N
XLogP3.48
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126139723
N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126144205
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3317079
propan-2-yl 3-[[2-[[4-ethyl-5-[[(3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126132030
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126353108
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166244
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
3,4-dichloro-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360003
N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 17019314

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (CID 126142477) is N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
The InChIKey is UGJRCVMLWAYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-4-27-19(12-23-21(30)16-8-6-9-17(11-16)28(31)32)25-26-22(27)33-13-20(29)24-18-10-5-7-14(2)15(18)3/h5-11H,4,12-13H2,1-3H3,(H,23,30)(H,24,29).
What are the key properties of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide has a molecular weight of 468.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 126142477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).