2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride

C20H28ClN5OS — CID 120823450

IUPAC2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(SCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)c(C)c1.Cl
InChIInChI=1S/C20H27N5OS.ClH/c1-14-3-4-17(15(2)11-14)27-13-19(26)24-8-5-16(6-9-24)20-23-22-18-12-21-7-10-25(18)20;/h3-4,11,16,21H,5-10,12-13H2,1-2H3;1H
InChIKeyMODDOXCREHWXLU-UHFFFAOYSA-N
MW422.00 g/mol
LogP2.92
Rot. Bonds4

About 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride

2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120823450) has the molecular formula C20H28ClN5OS and a molecular weight of 422.00 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID120823450
Molecular FormulaC20H28ClN5OS
Molecular Weight422.00 g/mol
Exact Mass421.17
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(SCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)c(C)c1.Cl
InChIInChI=1S/C20H27N5OS.ClH/c1-14-3-4-17(15(2)11-14)27-13-19(26)24-8-5-16(6-9-24)20-23-22-18-12-21-7-10-25(18)20;/h3-4,11,16,21H,5-10,12-13H2,1-2H3;1H
InChIKeyMODDOXCREHWXLU-UHFFFAOYSA-N
XLogP2.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133
2-(2,4-dimethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824304
2-(4-propan-2-ylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120822988
1-(4-methylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120823732
2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824268
2-(4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833369
3,5-dimethyl-N-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethyl]benzamide
CID 120824090
2-(3-methoxy-4-methylphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823703
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823550
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065
(2,6-dimethylquinolin-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120833567
2-(5-methylthiophen-2-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120833417

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride (CID 120823450) is 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride is Cc1ccc(SCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)c(C)c1.Cl.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is MODDOXCREHWXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS.ClH/c1-14-3-4-17(15(2)11-14)27-13-19(26)24-8-5-16(6-9-24)20-23-22-18-12-21-7-10-25(18)20;/h3-4,11,16,21H,5-10,12-13H2,1-2H3;1H.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 422.00 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120823450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).