N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H10BrCl3N4OS — CID 56641366

IUPACN-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C16H10BrCl3N4OS/c17-11-5-9(18)1-3-13(11)23-15(25)7-26-16-21-8-22-24(16)14-4-2-10(19)6-12(14)20/h1-6,8H,7H2,(H,23,25)
InChIKeyFKKDCAJFPUPOGU-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.72
Rot. Bonds5

About N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56641366) has the molecular formula C16H10BrCl3N4OS and a molecular weight of 492.61 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56641366
Molecular FormulaC16H10BrCl3N4OS
Molecular Weight492.61 g/mol
Exact Mass489.88
IUPAC NameN-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C16H10BrCl3N4OS/c17-11-5-9(18)1-3-13(11)23-15(25)7-26-16-21-8-22-24(16)14-4-2-10(19)6-12(14)20/h1-6,8H,7H2,(H,23,25)
InChIKeyFKKDCAJFPUPOGU-UHFFFAOYSA-N
XLogP5.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56641366) is N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Br.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FKKDCAJFPUPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl3N4OS/c17-11-5-9(18)1-3-13(11)23-15(25)7-26-16-21-8-22-24(16)14-4-2-10(19)6-12(14)20/h1-6,8H,7H2,(H,23,25).
What are the key properties of N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56641366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).