2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide

C26H23ClFN5O3S — CID 44911629

IUPAC2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H23ClFN5O3S/c1-17-3-2-4-20(13-17)30-25(35)16-37-26-32-31-23(33(26)21-9-7-19(28)8-10-21)14-29-24(34)15-36-22-11-5-18(27)6-12-22/h2-13H,14-16H2,1H3,(H,29,34)(H,30,35)
InChIKeyFIITXNAHGFEFMB-UHFFFAOYSA-N
MW540.02 g/mol
LogP4.79
Rot. Bonds10

About 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 44911629) has the molecular formula C26H23ClFN5O3S and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID44911629
Molecular FormulaC26H23ClFN5O3S
Molecular Weight540.02 g/mol
Exact Mass539.12
IUPAC Name2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H23ClFN5O3S/c1-17-3-2-4-20(13-17)30-25(35)16-37-26-32-31-23(33(26)21-9-7-19(28)8-10-21)14-29-24(34)15-36-22-11-5-18(27)6-12-22/h2-13H,14-16H2,1H3,(H,29,34)(H,30,35)
InChIKeyFIITXNAHGFEFMB-UHFFFAOYSA-N
XLogP4.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911631
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 40827006
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2038555
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911704
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4192148
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911648

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide (CID 44911629) is 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is FIITXNAHGFEFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3S/c1-17-3-2-4-20(13-17)30-25(35)16-37-26-32-31-23(33(26)21-9-7-19(28)8-10-21)14-29-24(34)15-36-22-11-5-18(27)6-12-22/h2-13H,14-16H2,1H3,(H,29,34)(H,30,35).
What are the key properties of 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 540.02 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 44911629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).