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

C21H21F3N4O3S — CID 1082103

IUPAC2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O3S/c1-3-28-18(12-31-15-10-8-14(30-2)9-11-15)26-27-20(28)32-13-19(29)25-17-7-5-4-6-16(17)21(22,23)24/h4-11H,3,12-13H2,1-2H3,(H,25,29)
InChIKeySJSUOQFTWANBLQ-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.64
Rot. Bonds9

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

2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 1082103) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID1082103
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O3S/c1-3-28-18(12-31-15-10-8-14(30-2)9-11-15)26-27-20(28)32-13-19(29)25-17-7-5-4-6-16(17)21(22,23)24/h4-11H,3,12-13H2,1-2H3,(H,25,29)
InChIKeySJSUOQFTWANBLQ-UHFFFAOYSA-N
XLogP4.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19633658
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1151121
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21164403
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19640257
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633374
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17262550
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19632202
N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633384
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
N-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164398
4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3921830
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 1082103) is 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SJSUOQFTWANBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-3-28-18(12-31-15-10-8-14(30-2)9-11-15)26-27-20(28)32-13-19(29)25-17-7-5-4-6-16(17)21(22,23)24/h4-11H,3,12-13H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 466.49 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).