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

C24H27ClN4O2S — CID 2549932

IUPAC2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H27ClN4O2S/c1-3-31-19-13-11-18(12-14-19)29-23(20-9-4-5-10-21(20)25)26-27-24(29)32-16-22(30)28-15-7-6-8-17(28)2/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeyWERFGEDVQLRDBJ-KRWDZBQOSA-N
MW471.03 g/mol
LogP5.48
Rot. Bonds7

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

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 2549932) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID2549932
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H27ClN4O2S/c1-3-31-19-13-11-18(12-14-19)29-23(20-9-4-5-10-21(20)25)26-27-24(29)32-16-22(30)28-15-7-6-8-17(28)2/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeyWERFGEDVQLRDBJ-KRWDZBQOSA-N
XLogP5.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549972
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549969
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675329
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7224396
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 5131069
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 4261254
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 112775288
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1132086
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25408658

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 2549932) is 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is WERFGEDVQLRDBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-3-31-19-13-11-18(12-14-19)29-23(20-9-4-5-10-21(20)25)26-27-24(29)32-16-22(30)28-15-7-6-8-17(28)2/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 471.03 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2549932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).