2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide

C27H22Cl2F3N5O3S — CID 44911704

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

2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 44911704) has the molecular formula C27H22Cl2F3N5O3S and a molecular weight of 624.47 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• PubChem CID: 44911704
• Molecular Formula: C27H22Cl2F3N5O3S
• Molecular Weight: 624.47 g/mol
• Exact Mass: 623.08
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3Cl)n2-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H22Cl2F3N5O3S/c1-16-4-2-6-19(10-16)34-25(39)15-41-26-36-35-23(37(26)20-7-3-5-17(11-20)27(30,31)32)13-33-24(38)14-40-22-9-8-18(28)12-21(22)29/h2-12H,13-15H2,1H3,(H,33,38)(H,34,39)
• InChIKey: HZEUEROMSIMTAQ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The IUPAC name of 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) is 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3Cl)n2-c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The InChIKey is HZEUEROMSIMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N5O3S/c1-16-4-2-6-19(10-16)34-25(39)15-41-26-36-35-23(37(26)20-7-3-5-17(11-20)27(30,31)32)13-33-24(38)14-40-22-9-8-18(28)12-21(22)29/h2-12H,13-15H2,1H3,(H,33,38)(H,34,39).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 624.47 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 44911704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).