3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride

C12H22ClN5O — CID 120873415

IUPAC3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCCC(Cn2ccnn2)C1.Cl
InChIInChI=1S/C12H21N5O.ClH/c1-10(13)7-12(18)16-5-2-3-11(8-16)9-17-6-4-14-15-17;/h4,6,10-11H,2-3,5,7-9,13H2,1H3;1H
InChIKeyKHZHBCUVYDEXHT-UHFFFAOYSA-N
MW287.80 g/mol
LogP0.68
Rot. Bonds4

About 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride

3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120873415) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID120873415
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCCC(Cn2ccnn2)C1.Cl
InChIInChI=1S/C12H21N5O.ClH/c1-10(13)7-12(18)16-5-2-3-11(8-16)9-17-6-4-14-15-17;/h4,6,10-11H,2-3,5,7-9,13H2,1H3;1H
InChIKeyKHZHBCUVYDEXHT-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(aminomethyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 81479505
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 81487187
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 127643910
1-(3-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one;hydrochloride
CID 119377867
3-amino-1-[3-(ethoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119786526
(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98794285
(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 86784374
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 125136403
5-methyl-5-[3-(triazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
CID 167786993
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 138992521
N-[[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-2-(triazol-1-yl)acetamide
CID 126453543

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 120873415) is 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCCC(Cn2ccnn2)C1.Cl.
What is the InChIKey of 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is KHZHBCUVYDEXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.ClH/c1-10(13)7-12(18)16-5-2-3-11(8-16)9-17-6-4-14-15-17;/h4,6,10-11H,2-3,5,7-9,13H2,1H3;1H.
What are the key properties of 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 287.80 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120873415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).