2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide

C21H21Cl2N5O2S — CID 126364035

IUPAC2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C21H21Cl2N5O2S/c1-3-28-18(11-24-20(30)15-6-4-5-7-16(15)23)26-27-21(28)31-12-19(29)25-17-10-14(22)9-8-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyMCGDSPMSVBTOAX-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.57
Rot. Bonds8

About 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide

2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126364035) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126364035
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC Name2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C21H21Cl2N5O2S/c1-3-28-18(11-24-20(30)15-6-4-5-7-16(15)23)26-27-21(28)31-12-19(29)25-17-10-14(22)9-8-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyMCGDSPMSVBTOAX-UHFFFAOYSA-N
XLogP4.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126353802
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360085
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3918580
2-chloro-N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358534
2-chloro-N-[(1S)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356352
2-bromo-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5224897
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-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126357896
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335952
2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368186

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126364035) is 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is MCGDSPMSVBTOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-3-28-18(11-24-20(30)15-6-4-5-7-16(15)23)26-27-21(28)31-12-19(29)25-17-10-14(22)9-8-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 478.41 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126364035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).