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

C16H11BrCl2N4OS — CID 56641236

IUPACN-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1Br
InChIInChI=1S/C16H11BrCl2N4OS/c17-11-3-1-2-4-13(11)22-15(24)8-25-16-20-9-21-23(16)14-6-5-10(18)7-12(14)19/h1-7,9H,8H2,(H,22,24)
InChIKeyTYEXNNGBXQYRHW-UHFFFAOYSA-N
MW458.17 g/mol
LogP5.07
Rot. Bonds5

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

N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56641236) has the molecular formula C16H11BrCl2N4OS and a molecular weight of 458.17 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56641236
Molecular FormulaC16H11BrCl2N4OS
Molecular Weight458.17 g/mol
Exact Mass455.92
IUPAC NameN-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1Br
InChIInChI=1S/C16H11BrCl2N4OS/c17-11-3-1-2-4-13(11)22-15(24)8-25-16-20-9-21-23(16)14-6-5-10(18)7-12(14)19/h1-7,9H,8H2,(H,22,24)
InChIKeyTYEXNNGBXQYRHW-UHFFFAOYSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.17
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dichlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3935379
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 56589524
N-(2-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641234
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 56641235
N-(2,4-dichlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641237
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
CID 56641363
N-(4-acetyl-2-bromo-phenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641364
N-(2-bromo-4-methyl-phenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641365
N-(2-bromo-4-chloro-phenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641366
N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2945348
N-(3-chloro-4-fluorophenyl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1299260
N-(4-bromo-2-fluorophenyl)-2-[(1-phenyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
CID 7314902

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56641236) is N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TYEXNNGBXQYRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2N4OS/c17-11-3-1-2-4-13(11)22-15(24)8-25-16-20-9-21-23(16)14-6-5-10(18)7-12(14)19/h1-7,9H,8H2,(H,22,24).
What are the key properties of N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.17 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56641236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).