N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H16BrClN4OS2 — CID 19717766

IUPACN-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1csc(C)c1
InChIInChI=1S/C17H16BrClN4OS2/c1-3-23-16(11-6-10(2)25-8-11)21-22-17(23)26-9-15(24)20-14-5-4-12(18)7-13(14)19/h4-8H,3,9H2,1-2H3,(H,20,24)
InChIKeyDUVQTDRAUVGNCN-UHFFFAOYSA-N
MW471.83 g/mol
LogP5.48
Rot. Bonds6

About N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19717766) has the molecular formula C17H16BrClN4OS2 and a molecular weight of 471.83 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19717766
Molecular FormulaC17H16BrClN4OS2
Molecular Weight471.83 g/mol
Exact Mass469.96
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1csc(C)c1
InChIInChI=1S/C17H16BrClN4OS2/c1-3-23-16(11-6-10(2)25-8-11)21-22-17(23)26-9-15(24)20-14-5-4-12(18)7-13(14)19/h4-8H,3,9H2,1-2H3,(H,20,24)
InChIKeyDUVQTDRAUVGNCN-UHFFFAOYSA-N
XLogP5.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.83
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dichlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717795
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717757
N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728961
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717733
N-(4-bromo-2-chlorophenyl)-2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642252
N-(4-bromo-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029928
N-(4-bromo-2-chlorophenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721242
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
ethyl 4-[[2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19717767
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058452
N-(4-bromo-2-chlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728040
N-(2,5-dibromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3879951

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19717766) is N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1csc(C)c1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DUVQTDRAUVGNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4OS2/c1-3-23-16(11-6-10(2)25-8-11)21-22-17(23)26-9-15(24)20-14-5-4-12(18)7-13(14)19/h4-8H,3,9H2,1-2H3,(H,20,24).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.83 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19717766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).