N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H18ClF3N4O2S — CID 42551105

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccccc1
InChIInChI=1S/C20H18ClF3N4O2S/c1-30-11-10-28-18(13-6-3-2-4-7-13)26-27-19(28)31-12-16(29)25-17-14(20(22,23)24)8-5-9-15(17)21/h2-9H,10-12H2,1H3,(H,25,29)
InChIKeyDBSJZMLLNUAXRN-UHFFFAOYSA-N
MW470.90 g/mol
LogP4.99
Rot. Bonds8

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42551105) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42551105
Molecular FormulaC20H18ClF3N4O2S
Molecular Weight470.90 g/mol
Exact Mass470.08
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccccc1
InChIInChI=1S/C20H18ClF3N4O2S/c1-30-11-10-28-18(13-6-3-2-4-7-13)26-27-19(28)31-12-16(29)25-17-14(20(22,23)24)8-5-9-15(17)21/h2-9H,10-12H2,1H3,(H,25,29)
InChIKeyDBSJZMLLNUAXRN-UHFFFAOYSA-N
XLogP4.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541619
N-(2,6-dichlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35641941
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31723913
N-(2,6-dichlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659054
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779858
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 42551163
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4858465
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 9362849
N-[2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 2625460
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170120

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42551105) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccccc1.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DBSJZMLLNUAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-30-11-10-28-18(13-6-3-2-4-7-13)26-27-19(28)31-12-16(29)25-17-14(20(22,23)24)8-5-9-15(17)21/h2-9H,10-12H2,1H3,(H,25,29).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.90 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42551105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).