2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H16F3N5O2S — CID 71006272

IUPAC2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C18H16F3N5O2S/c1-2-26-16(12-8-9-15(22-10-12)28-18(19,20)21)24-25-17(26)29-11-14(27)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,27)
InChIKeyDMOIVSNIOCRPGD-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.99
Rot. Bonds7

About 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71006272) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71006272
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C18H16F3N5O2S/c1-2-26-16(12-8-9-15(22-10-12)28-18(19,20)21)24-25-17(26)29-11-14(27)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,27)
InChIKeyDMOIVSNIOCRPGD-UHFFFAOYSA-N
XLogP3.99
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
N-(2-Methoxy-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 866190

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71006272) is 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC(F)(F)F)nc1.
What is the InChIKey of 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is DMOIVSNIOCRPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-2-26-16(12-8-9-15(22-10-12)28-18(19,20)21)24-25-17(26)29-11-14(27)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,27).
What are the key properties of 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 423.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).