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

C26H23F3N4OS — CID 126108124

IUPAC2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C26H23F3N4OS/c1-17-12-13-20(14-18(17)2)33-23(15-19-8-4-3-5-9-19)31-32-25(33)35-16-24(34)30-22-11-7-6-10-21(22)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34)
InChIKeyXXFSBUZLLRAHGB-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.22
Rot. Bonds7

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

2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126108124) has the molecular formula C26H23F3N4OS and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID126108124
Molecular FormulaC26H23F3N4OS
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C26H23F3N4OS/c1-17-12-13-20(14-18(17)2)33-23(15-19-8-4-3-5-9-19)31-32-25(33)35-16-24(34)30-22-11-7-6-10-21(22)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34)
InChIKeyXXFSBUZLLRAHGB-UHFFFAOYSA-N
XLogP6.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
CID 126110342
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1170125
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
CID 126094737
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5004368
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 126107151
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 126108124) is 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1C.
What is the InChIKey of 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XXFSBUZLLRAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4OS/c1-17-12-13-20(14-18(17)2)33-23(15-19-8-4-3-5-9-19)31-32-25(33)35-16-24(34)30-22-11-7-6-10-21(22)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34).
What are the key properties of 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 496.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126108124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).