2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride

C16H22ClN5O — CID 120668316

IUPAC2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCCC(n3cncn3)C2)cc1.Cl
InChIInChI=1S/C16H21N5O.ClH/c1-12-4-6-13(7-5-12)15(17)16(22)20-8-2-3-14(9-20)21-11-18-10-19-21;/h4-7,10-11,14-15H,2-3,8-9,17H2,1H3;1H
InChIKeyPOMUKNDCDAWDAE-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.87
Rot. Bonds3

About 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride

2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120668316) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID120668316
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCCC(n3cncn3)C2)cc1.Cl
InChIInChI=1S/C16H21N5O.ClH/c1-12-4-6-13(7-5-12)15(17)16(22)20-8-2-3-14(9-20)21-11-18-10-19-21;/h4-7,10-11,14-15H,2-3,8-9,17H2,1H3;1H
InChIKeyPOMUKNDCDAWDAE-UHFFFAOYSA-N
XLogP1.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-2-pyrrolidin-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 71878582
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
CID 95736663
2-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151707
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95761478
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312840
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329
(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776589
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119858252
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride (CID 120668316) is 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride is Cc1ccc(C(N)C(=O)N2CCCC(n3cncn3)C2)cc1.Cl.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is POMUKNDCDAWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.ClH/c1-12-4-6-13(7-5-12)15(17)16(22)20-8-2-3-14(9-20)21-11-18-10-19-21;/h4-7,10-11,14-15H,2-3,8-9,17H2,1H3;1H.
What are the key properties of 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride?
2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120668316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).