2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C24H27FN4O2S — CID 4801493

IUPAC2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H27FN4O2S/c1-3-31-19-10-8-18(9-11-19)23-26-27-24(29(23)21-7-5-4-6-20(21)25)32-16-22(30)28-14-12-17(2)13-15-28/h4-11,17H,3,12-16H2,1-2H3
InChIKeyWDOQSUBEWFNTFR-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.82
Rot. Bonds7

About 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 4801493) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID4801493
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H27FN4O2S/c1-3-31-19-10-8-18(9-11-19)23-26-27-24(29(23)21-7-5-4-6-20(21)25)32-16-22(30)28-14-12-17(2)13-15-28/h4-11,17H,3,12-16H2,1-2H3
InChIKeyWDOQSUBEWFNTFR-UHFFFAOYSA-N
XLogP4.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 31680063
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24605564
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 29319087
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42972828
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 3400231
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16569796
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24596968
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37162982
1-(4-methylpiperidin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526619

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 4801493) is 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CCOc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is WDOQSUBEWFNTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-3-31-19-10-8-18(9-11-19)23-26-27-24(29(23)21-7-5-4-6-20(21)25)32-16-22(30)28-14-12-17(2)13-15-28/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 454.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4801493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).