2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide

C20H20N6O4S — CID 126166746

IUPAC2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=S)n1C
InChIInChI=1S/C20H20N6O4S/c1-13-5-3-4-6-16(13)19(28)21-11-17-23-25(20(31)24(17)2)12-18(27)22-14-7-9-15(10-8-14)26(29)30/h3-10H,11-12H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyYQXVRHRACQPGDF-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.74
Rot. Bonds7

About 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide

2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126166746) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126166746
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC Name2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=S)n1C
InChIInChI=1S/C20H20N6O4S/c1-13-5-3-4-6-16(13)19(28)21-11-17-23-25(20(31)24(17)2)12-18(27)22-14-7-9-15(10-8-14)26(29)30/h3-10H,11-12H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyYQXVRHRACQPGDF-UHFFFAOYSA-N
XLogP2.74
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.74
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide 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-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126162379
2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126178839
N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126167240
N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126157274
2-methyl-N-[[1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029366
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102
N-[[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17029353
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521624
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
N-(4-nitrophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052626
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide (CID 126166746) is 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=S)n1C.
What is the InChIKey of 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is YQXVRHRACQPGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-13-5-3-4-6-16(13)19(28)21-11-17-23-25(20(31)24(17)2)12-18(27)22-14-7-9-15(10-8-14)26(29)30/h3-10H,11-12H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide?
2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 440.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126166746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).