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

C19H25N5O2S — CID 120824268

IUPAC2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(SCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-26-15-2-4-16(5-3-15)27-13-18(25)23-9-6-14(7-10-23)19-22-21-17-12-20-8-11-24(17)19/h2-5,14,20H,6-13H2,1H3
InChIKeyHYUTXKOXBLOHDT-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 120824268) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
PubChem CID120824268
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(SCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-26-15-2-4-16(5-3-15)27-13-18(25)23-9-6-14(7-10-23)19-22-21-17-12-20-8-11-24(17)19/h2-5,14,20H,6-13H2,1H3
InChIKeyHYUTXKOXBLOHDT-UHFFFAOYSA-N
XLogP1.89
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(4-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120824198
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-(2,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823914
2-(4-methoxyphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120823387
3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120823919
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
(6-methoxyquinolin-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120833344
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
2-[4-(2-methylpropoxy)phenyl]-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823134
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
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120823255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(SCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is HYUTXKOXBLOHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-26-15-2-4-16(5-3-15)27-13-18(25)23-9-6-14(7-10-23)19-22-21-17-12-20-8-11-24(17)19/h2-5,14,20H,6-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 387.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120824268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).