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

C22H24N6O4S — CID 126162379

IUPACN-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1=S
InChIInChI=1S/C22H24N6O4S/c1-4-26-19(12-23-21(30)17-8-6-5-7-14(17)2)25-27(22(26)33)13-20(29)24-16-10-9-15(3)18(11-16)28(31)32/h5-11H,4,12-13H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyKOCDENQTHASUHE-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.53
Rot. Bonds8

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

N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126162379) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID126162379
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1=S
InChIInChI=1S/C22H24N6O4S/c1-4-26-19(12-23-21(30)17-8-6-5-7-14(17)2)25-27(22(26)33)13-20(29)24-16-10-9-15(3)18(11-16)28(31)32/h5-11H,4,12-13H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyKOCDENQTHASUHE-UHFFFAOYSA-N
XLogP3.53
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.53
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'}

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Related Compounds

N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126162398
2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166746
N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126182525
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-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
CID 25299288
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
N-[[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126179485
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3908257
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 5041050
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126162379) is N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1=S.
What is the InChIKey of N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is KOCDENQTHASUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-4-26-19(12-23-21(30)17-8-6-5-7-14(17)2)25-27(22(26)33)13-20(29)24-16-10-9-15(3)18(11-16)28(31)32/h5-11H,4,12-13H2,1-3H3,(H,23,30)(H,24,29).
What are the key properties of N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 468.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126162379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).