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

C22H32ClN5O2 — CID 120823134

IUPAC2-[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
SMILESCC(C)COc1ccc(CC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl
InChIInChI=1S/C22H31N5O2.ClH/c1-16(2)15-29-19-5-3-17(4-6-19)13-21(28)26-10-7-18(8-11-26)22-25-24-20-14-23-9-12-27(20)22;/h3-6,16,18,23H,7-15H2,1-2H3;1H
InChIKeyADRPGYUECZZPCD-UHFFFAOYSA-N
MW433.98 g/mol
LogP2.79
Rot. Bonds6

About 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

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 (PubChem CID 120823134) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID120823134
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Name2-[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
SMILESCC(C)COc1ccc(CC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl
InChIInChI=1S/C22H31N5O2.ClH/c1-16(2)15-29-19-5-3-17(4-6-19)13-21(28)26-10-7-18(8-11-26)22-25-24-20-14-23-9-12-27(20)22;/h3-6,16,18,23H,7-15H2,1-2H3;1H
InChIKeyADRPGYUECZZPCD-UHFFFAOYSA-N
XLogP2.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
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
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
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-(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
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
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
[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823399
2-(4-ethoxyphenyl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 92593633
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-(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COc1ccc(CC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is ADRPGYUECZZPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.ClH/c1-16(2)15-29-19-5-3-17(4-6-19)13-21(28)26-10-7-18(8-11-26)22-25-24-20-14-23-9-12-27(20)22;/h3-6,16,18,23H,7-15H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 433.98 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120823134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).