2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C21H22Cl2N4OS2 — CID 126362886

IUPAC2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1C
InChIInChI=1S/C21H22Cl2N4OS2/c1-13-5-4-6-18(14(13)2)24-20(28)12-30-21-26-25-19(27(21)3)11-29-10-15-7-8-16(22)9-17(15)23/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyCNNCPESJPHAGGU-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.90
Rot. Bonds8

About 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126362886) has the molecular formula C21H22Cl2N4OS2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID126362886
Molecular FormulaC21H22Cl2N4OS2
Molecular Weight481.47 g/mol
Exact Mass480.06
IUPAC Name2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1C
InChIInChI=1S/C21H22Cl2N4OS2/c1-13-5-4-6-18(14(13)2)24-20(28)12-30-21-26-25-19(27(21)3)11-29-10-15-7-8-16(22)9-17(15)23/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyCNNCPESJPHAGGU-UHFFFAOYSA-N
XLogP5.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366622
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126363483
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126369763
N-(3-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363490
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
N-benzyl-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369109
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
N-(4-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368518
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126163095
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126363464
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2201104

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 126362886) is 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1C.
What is the InChIKey of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is CNNCPESJPHAGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS2/c1-13-5-4-6-18(14(13)2)24-20(28)12-30-21-26-25-19(27(21)3)11-29-10-15-7-8-16(22)9-17(15)23/h4-9H,10-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 481.47 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126362886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).