2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C25H21Cl3N4O3S — CID 2340254

IUPAC2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nnc2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H21Cl3N4O3S/c1-14-4-6-15(7-5-14)24-30-31-25(32(24)20-12-17(34-2)8-9-21(20)35-3)36-13-22(33)29-23-18(27)10-16(26)11-19(23)28/h4-12H,13H2,1-3H3,(H,29,33)
InChIKeyJCLGHTUOVSATAP-UHFFFAOYSA-N
MW563.89 g/mol
LogP6.95
Rot. Bonds8

About 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 2340254) has the molecular formula C25H21Cl3N4O3S and a molecular weight of 563.89 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID2340254
Molecular FormulaC25H21Cl3N4O3S
Molecular Weight563.89 g/mol
Exact Mass562.04
IUPAC Name2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nnc2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H21Cl3N4O3S/c1-14-4-6-15(7-5-14)24-30-31-25(32(24)20-12-17(34-2)8-9-21(20)35-3)36-13-22(33)29-23-18(27)10-16(26)11-19(23)28/h4-12H,13H2,1-3H3,(H,29,33)
InChIKeyJCLGHTUOVSATAP-UHFFFAOYSA-N
XLogP6.95
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.89
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2197381
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143270
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126101050
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042111
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3397453
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6867271
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 1298709
N-(4-bromo-2-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126111033

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 2340254) is 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is COc1ccc(OC)c(-n2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nnc2-c2ccc(C)cc2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is JCLGHTUOVSATAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N4O3S/c1-14-4-6-15(7-5-14)24-30-31-25(32(24)20-12-17(34-2)8-9-21(20)35-3)36-13-22(33)29-23-18(27)10-16(26)11-19(23)28/h4-12H,13H2,1-3H3,(H,29,33).
What are the key properties of 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 563.89 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 2340254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).