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

C18H13BrCl2N4O2S — CID 56641364

IUPACN-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C18H13BrCl2N4O2S/c1-10(26)11-2-4-15(13(19)6-11)24-17(27)8-28-18-22-9-23-25(18)16-5-3-12(20)7-14(16)21/h2-7,9H,8H2,1H3,(H,24,27)
InChIKeyVPPBYCQNICFHGA-UHFFFAOYSA-N
MW500.21 g/mol
LogP5.27
Rot. Bonds6

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

N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56641364) has the molecular formula C18H13BrCl2N4O2S and a molecular weight of 500.21 g/mol. Its IUPAC name is N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56641364
Molecular FormulaC18H13BrCl2N4O2S
Molecular Weight500.21 g/mol
Exact Mass497.93
IUPAC NameN-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C18H13BrCl2N4O2S/c1-10(26)11-2-4-15(13(19)6-11)24-17(27)8-28-18-22-9-23-25(18)16-5-3-12(20)7-14(16)21/h2-7,9H,8H2,1H3,(H,24,27)
InChIKeyVPPBYCQNICFHGA-UHFFFAOYSA-N
XLogP5.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.21
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56641364) is N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VPPBYCQNICFHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N4O2S/c1-10(26)11-2-4-15(13(19)6-11)24-17(27)8-28-18-22-9-23-25(18)16-5-3-12(20)7-14(16)21/h2-7,9H,8H2,1H3,(H,24,27).
What are the key properties of N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 500.21 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56641364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).