N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20F2N4OS2 — CID 55338588

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C20H20F2N4OS2/c1-12-8-9-13(2)16(10-12)26-14(3)24-25-20(26)28-11-18(27)23-15-6-4-5-7-17(15)29-19(21)22/h4-10,19H,11H2,1-3H3,(H,23,27)
InChIKeyAVAUPZSUMAOGRR-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.24
Rot. Bonds7

About N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55338588) has the molecular formula C20H20F2N4OS2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55338588
Molecular FormulaC20H20F2N4OS2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C20H20F2N4OS2/c1-12-8-9-13(2)16(10-12)26-14(3)24-25-20(26)28-11-18(27)23-15-6-4-5-7-17(15)29-19(21)22/h4-10,19H,11H2,1-3H3,(H,23,27)
InChIKeyAVAUPZSUMAOGRR-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
CID 78892510
3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide
CID 55660861
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16508928
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
CID 78773211
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508908
N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26644104
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 41426703
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 55334790

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55338588) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2ccccc2SC(F)F)c1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AVAUPZSUMAOGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4OS2/c1-12-8-9-13(2)16(10-12)26-14(3)24-25-20(26)28-11-18(27)23-15-6-4-5-7-17(15)29-19(21)22/h4-10,19H,11H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55338588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).