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

C21H21Cl2N5O2S — CID 1289966

IUPAC2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1C
InChIInChI=1S/C21H21Cl2N5O2S/c1-12-4-6-15(8-13(12)2)25-19(29)11-31-21-27-26-18(28(21)3)10-24-20(30)16-7-5-14(22)9-17(16)23/h4-9H,10-11H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyWGXJCJSSYITQLF-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.40
Rot. Bonds7

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

2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 1289966) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID1289966
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC Name2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1C
InChIInChI=1S/C21H21Cl2N5O2S/c1-12-4-6-15(8-13(12)2)25-19(29)11-31-21-27-26-18(28(21)3)10-24-20(30)16-7-5-14(22)9-17(16)23/h4-9H,10-11H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyWGXJCJSSYITQLF-UHFFFAOYSA-N
XLogP4.40
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126361584
methyl 4-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126356687
3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020708
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3964467
2,4-dichloro-N-[[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360588
2,4-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368079
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 21166928
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126339509
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3878511

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 1289966) is 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1C.
What is the InChIKey of 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is WGXJCJSSYITQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-12-4-6-15(8-13(12)2)25-19(29)11-31-21-27-26-18(28(21)3)10-24-20(30)16-7-5-14(22)9-17(16)23/h4-9H,10-11H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 478.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 1289966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).