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

C19H16ClF3N4OS — CID 16518765

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C)cc1
InChIInChI=1S/C19H16ClF3N4OS/c1-11-3-5-12(6-4-11)17-25-26-18(27(17)2)29-10-16(28)24-15-8-7-13(20)9-14(15)19(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)
InChIKeyVWACTHDWRULEPB-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.19
Rot. Bonds5

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16518765) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16518765
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C)cc1
InChIInChI=1S/C19H16ClF3N4OS/c1-11-3-5-12(6-4-11)17-25-26-18(27(17)2)29-10-16(28)24-15-8-7-13(20)9-14(15)19(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)
InChIKeyVWACTHDWRULEPB-UHFFFAOYSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193605
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 16505741
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31723913
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729123
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2197381
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196793
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868885
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 3338455

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16518765) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C)cc1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VWACTHDWRULEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-11-3-5-12(6-4-11)17-25-26-18(27(17)2)29-10-16(28)24-15-8-7-13(20)9-14(15)19(21,22)23/h3-9H,10H2,1-2H3,(H,24,28).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.88 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16518765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).