2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H25F3N6O3S — CID 16880907

IUPAC2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1CCOC
InChIInChI=1S/C21H25F3N6O3S/c1-4-29-12-14(19(28-29)33-5-2)18-26-27-20(30(18)10-11-32-3)34-13-17(31)25-16-9-7-6-8-15(16)21(22,23)24/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,31)
InChIKeyZFXHDNJOHSSALG-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.96
Rot. Bonds11

About 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 16880907) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID16880907
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1CCOC
InChIInChI=1S/C21H25F3N6O3S/c1-4-29-12-14(19(28-29)33-5-2)18-26-27-20(30(18)10-11-32-3)34-13-17(31)25-16-9-7-6-8-15(16)21(22,23)24/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,31)
InChIKeyZFXHDNJOHSSALG-UHFFFAOYSA-N
XLogP3.96
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16880776
N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880497
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16880874
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16880833
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16880799
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31723913
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42551105
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1082103
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 9362849
2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19732779
N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880713
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1242048

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 16880907) is 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1CCOC.
What is the InChIKey of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZFXHDNJOHSSALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-4-29-12-14(19(28-29)33-5-2)18-26-27-20(30(18)10-11-32-3)34-13-17(31)25-16-9-7-6-8-15(16)21(22,23)24/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,31).
What are the key properties of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 498.53 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16880907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).