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

C26H22BrF3N4O2S — CID 126110342

IUPAC2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H22BrF3N4O2S/c1-2-36-20-11-9-19(10-12-20)34-23(14-17-6-4-3-5-7-17)32-33-25(34)37-16-24(35)31-22-13-8-18(27)15-21(22)26(28,29)30/h3-13,15H,2,14,16H2,1H3,(H,31,35)
InChIKeyYBIPRGDDQUIDLM-UHFFFAOYSA-N
MW591.45 g/mol
LogP6.77
Rot. Bonds9

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

2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126110342) has the molecular formula C26H22BrF3N4O2S and a molecular weight of 591.45 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
PubChem CID126110342
Molecular FormulaC26H22BrF3N4O2S
Molecular Weight591.45 g/mol
Exact Mass590.06
IUPAC Name2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H22BrF3N4O2S/c1-2-36-20-11-9-19(10-12-20)34-23(14-17-6-4-3-5-7-17)32-33-25(34)37-16-24(35)31-22-13-8-18(27)15-21(22)26(28,29)30/h3-13,15H,2,14,16H2,1H3,(H,31,35)
InChIKeyYBIPRGDDQUIDLM-UHFFFAOYSA-N
XLogP6.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113984
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 126109894
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2376342
2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126108124
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010
N-(2,4-dichlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2030770
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5097556

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide (CID 126110342) is 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YBIPRGDDQUIDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N4O2S/c1-2-36-20-11-9-19(10-12-20)34-23(14-17-6-4-3-5-7-17)32-33-25(34)37-16-24(35)31-22-13-8-18(27)15-21(22)26(28,29)30/h3-13,15H,2,14,16H2,1H3,(H,31,35).
What are the key properties of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide?
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 591.45 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126110342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).