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

C26H23Cl2FN4O2S — CID 2406274

IUPAC2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(C)c(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C26H23Cl2FN4O2S/c1-16-3-4-17(2)22(11-16)33-24(14-35-23-10-7-19(27)12-21(23)28)31-32-26(33)36-15-25(34)30-13-18-5-8-20(29)9-6-18/h3-12H,13-15H2,1-2H3,(H,30,34)
InChIKeyVNAMDMZQIXUSHF-UHFFFAOYSA-N
MW545.47 g/mol
LogP6.32
Rot. Bonds9

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

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 2406274) has the molecular formula C26H23Cl2FN4O2S and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID2406274
Molecular FormulaC26H23Cl2FN4O2S
Molecular Weight545.47 g/mol
Exact Mass544.09
IUPAC Name2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(C)c(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C26H23Cl2FN4O2S/c1-16-3-4-17(2)22(11-16)33-24(14-35-23-10-7-19(27)12-21(23)28)31-32-26(33)36-15-25(34)30-13-18-5-8-20(29)9-6-18/h3-12H,13-15H2,1-2H3,(H,30,34)
InChIKeyVNAMDMZQIXUSHF-UHFFFAOYSA-N
XLogP6.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19634013
N-benzyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633123
N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2213567
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40812034
N-[(4-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633574
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 5144503
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19633077
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 4001343
2-(2,4-dichlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911657
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2662806

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 2406274) is 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(C)c(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VNAMDMZQIXUSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O2S/c1-16-3-4-17(2)22(11-16)33-24(14-35-23-10-7-19(27)12-21(23)28)31-32-26(33)36-15-25(34)30-13-18-5-8-20(29)9-6-18/h3-12H,13-15H2,1-2H3,(H,30,34).
What are the key properties of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 545.47 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2406274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).