N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H13BrClF3N4OS — CID 2193605

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClF3N4OS/c1-27-16(10-2-5-12(20)6-3-10)25-26-17(27)29-9-15(28)24-14-7-4-11(19)8-13(14)18(21,22)23/h2-8H,9H2,1H3,(H,24,28)
InChIKeyUXFNPUPJGVWXEW-UHFFFAOYSA-N
MW505.75 g/mol
LogP5.65
Rot. Bonds5

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

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2193605) has the molecular formula C18H13BrClF3N4OS and a molecular weight of 505.75 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2193605
Molecular FormulaC18H13BrClF3N4OS
Molecular Weight505.75 g/mol
Exact Mass503.96
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClF3N4OS/c1-27-16(10-2-5-12(20)6-3-10)25-26-17(27)29-9-15(28)24-14-7-4-11(19)8-13(14)18(21,22)23/h2-8H,9H2,1H3,(H,24,28)
InChIKeyUXFNPUPJGVWXEW-UHFFFAOYSA-N
XLogP5.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518765
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 16505741
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196793
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
N-(4-bromo-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029928
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729123
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31723913
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2193605) is N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UXFNPUPJGVWXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClF3N4OS/c1-27-16(10-2-5-12(20)6-3-10)25-26-17(27)29-9-15(28)24-14-7-4-11(19)8-13(14)18(21,22)23/h2-8H,9H2,1H3,(H,24,28).
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 505.75 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2193605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).