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

C20H19F3N4O2S — CID 126114991

IUPAC2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-3-29-17-9-7-16(8-10-17)27-13(2)25-26-19(27)30-12-18(28)24-15-6-4-5-14(11-15)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,28)
InChIKeyYFRFMSNFXVOMDJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.72
Rot. Bonds7

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

2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126114991) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126114991
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-3-29-17-9-7-16(8-10-17)27-13(2)25-26-19(27)30-12-18(28)24-15-6-4-5-14(11-15)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,28)
InChIKeyYFRFMSNFXVOMDJ-UHFFFAOYSA-N
XLogP4.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126114991) is 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YFRFMSNFXVOMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-3-29-17-9-7-16(8-10-17)27-13(2)25-26-19(27)30-12-18(28)24-15-6-4-5-14(11-15)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126114991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).