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

C16H22ClN5O — CID 122148329

IUPAC2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCC(Cn2cncn2)C1)c1ccccc1
InChIInChI=1S/C16H21N5O.ClH/c17-15(14-6-2-1-3-7-14)16(22)20-8-4-5-13(9-20)10-21-12-18-11-19-21;/h1-3,6-7,11-13,15H,4-5,8-10,17H2;1H
InChIKeySJEHNJNYXUHRHW-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.64
Rot. Bonds4

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

2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 122148329) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID122148329
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCC(Cn2cncn2)C1)c1ccccc1
InChIInChI=1S/C16H21N5O.ClH/c17-15(14-6-2-1-3-7-14)16(22)20-8-4-5-13(9-20)10-21-12-18-11-19-21;/h1-3,6-7,11-13,15H,4-5,8-10,17H2;1H
InChIKeySJEHNJNYXUHRHW-UHFFFAOYSA-N
XLogP1.64
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119883750
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(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 124604413
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796550
2-amino-1-[3-(2-methylpropyl)piperidin-1-yl]-2-phenylethanone
CID 119337376
(2R)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796537
3-[1-(2-amino-2-phenylacetyl)piperidin-3-yl]propanamide
CID 119308870
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
N-[[1-(2-amino-2-phenylacetyl)piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119288841
N-[[(3S)-1-[(2R)-2-amino-2-phenylacetyl]piperidin-3-yl]methyl]acetamide
CID 124681917
2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119858252

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (CID 122148329) is 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is Cl.NC(C(=O)N1CCCC(Cn2cncn2)C1)c1ccccc1.
What is the InChIKey of 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is SJEHNJNYXUHRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.ClH/c17-15(14-6-2-1-3-7-14)16(22)20-8-4-5-13(9-20)10-21-12-18-11-19-21;/h1-3,6-7,11-13,15H,4-5,8-10,17H2;1H.
What are the key properties of 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 122148329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).