1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride

C12H22ClN5O — CID 119434511

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCn1cncn1.Cl
InChIInChI=1S/C12H21N5O.ClH/c1-10(13)11-4-2-3-6-17(11)12(18)5-7-16-9-14-8-15-16;/h8-11H,2-7,13H2,1H3;1H
InChIKeyPYHTYPBCKLLXNH-UHFFFAOYSA-N
MW287.80 g/mol
LogP0.82
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride (PubChem CID 119434511) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
PubChem CID119434511
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCn1cncn1.Cl
InChIInChI=1S/C12H21N5O.ClH/c1-10(13)11-4-2-3-6-17(11)12(18)5-7-16-9-14-8-15-16;/h8-11H,2-7,13H2,1H3;1H
InChIKeyPYHTYPBCKLLXNH-UHFFFAOYSA-N
XLogP0.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 63255447
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 124569451
1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96579347
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119437270
1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95779586
3-[3-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124692808
3-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione;hydrochloride
CID 119434403
3-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 119435446
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride (CID 119434511) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCn1cncn1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is PYHTYPBCKLLXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.ClH/c1-10(13)11-4-2-3-6-17(11)12(18)5-7-16-9-14-8-15-16;/h8-11H,2-7,13H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 287.80 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119434511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).