1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride

C21H28ClN5O3 — CID 120824113

IUPAC1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl
InChIInChI=1S/C21H27N5O3.ClH/c1-2-18(27)15-3-5-17(6-4-15)29-14-20(28)25-10-7-16(8-11-25)21-24-23-19-13-22-9-12-26(19)21;/h3-6,16,22H,2,7-14H2,1H3;1H
InChIKeyUJICQPMBBMQKKY-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.18
Rot. Bonds6

About 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride

1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 120824113) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride
PubChem CID120824113
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl
InChIInChI=1S/C21H27N5O3.ClH/c1-2-18(27)15-3-5-17(6-4-15)29-14-20(28)25-10-7-16(8-11-25)21-24-23-19-13-22-9-12-26(19)21;/h3-6,16,22H,2,7-14H2,1H3;1H
InChIKeyUJICQPMBBMQKKY-UHFFFAOYSA-N
XLogP2.18
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(2-ethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823204
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-(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-(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
methyl 4-[3-oxo-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propyl]benzoate;hydrochloride
CID 120823653
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
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
[4-(ethylsulfanylmethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823348
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
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-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride (CID 120824113) is 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride is CCC(=O)c1ccc(OCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride?
The InChIKey is UJICQPMBBMQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.ClH/c1-2-18(27)15-3-5-17(6-4-15)29-14-20(28)25-10-7-16(8-11-25)21-24-23-19-13-22-9-12-26(19)21;/h3-6,16,22H,2,7-14H2,1H3;1H.
What are the key properties of 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride?
1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 120824113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).