3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C19H22N6OS — CID 167772204

IUPAC3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCc1ccc(-c2nc(SC3CCCN(c4cnn(C)c4)C3=O)n[nH]2)cc1
InChIInChI=1S/C19H22N6OS/c1-3-13-6-8-14(9-7-13)17-21-19(23-22-17)27-16-5-4-10-25(18(16)26)15-11-20-24(2)12-15/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,21,22,23)
InChIKeyORELBONNNIGBHD-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.06
Rot. Bonds5

About 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 167772204) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID167772204
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCc1ccc(-c2nc(SC3CCCN(c4cnn(C)c4)C3=O)n[nH]2)cc1
InChIInChI=1S/C19H22N6OS/c1-3-13-6-8-14(9-7-13)17-21-19(23-22-17)27-16-5-4-10-25(18(16)26)15-11-20-24(2)12-15/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,21,22,23)
InChIKeyORELBONNNIGBHD-UHFFFAOYSA-N
XLogP3.06
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one with MolForge

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Related Compounds

(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
CID 124565533
(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one
CID 99784031
3-(1-cyclopropyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 75373522
3-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 71999633
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2668158
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7538389
3-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
CID 36578672
4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile
CID 96517932
(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 124555163
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 71926183
(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
CID 95620126

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 167772204) is 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is CCc1ccc(-c2nc(SC3CCCN(c4cnn(C)c4)C3=O)n[nH]2)cc1.
What is the InChIKey of 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is ORELBONNNIGBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-3-13-6-8-14(9-7-13)17-21-19(23-22-17)27-16-5-4-10-25(18(16)26)15-11-20-24(2)12-15/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,21,22,23).
What are the key properties of 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 382.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 167772204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).