2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride

C12H22ClN5O — CID 66898091

IUPAC2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride
SMILESCC1CCN(C(=O)C(N)CCn2nccn2)CC1.Cl
InChIInChI=1S/C12H21N5O.ClH/c1-10-2-7-16(8-3-10)12(18)11(13)4-9-17-14-5-6-15-17;/h5-6,10-11H,2-4,7-9,13H2,1H3;1H
InChIKeyQDQARPBOWXVWMN-UHFFFAOYSA-N
MW287.80 g/mol
LogP0.68
Rot. Bonds4

About 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride

2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride (PubChem CID 66898091) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride
PubChem CID66898091
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride
SMILESCC1CCN(C(=O)C(N)CCn2nccn2)CC1.Cl
InChIInChI=1S/C12H21N5O.ClH/c1-10-2-7-16(8-3-10)12(18)11(13)4-9-17-14-5-6-15-17;/h5-6,10-11H,2-4,7-9,13H2,1H3;1H
InChIKeyQDQARPBOWXVWMN-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride (CID 66898091) is 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride is CC1CCN(C(=O)C(N)CCn2nccn2)CC1.Cl.
What is the InChIKey of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride?
The InChIKey is QDQARPBOWXVWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.ClH/c1-10-2-7-16(8-3-10)12(18)11(13)4-9-17-14-5-6-15-17;/h5-6,10-11H,2-4,7-9,13H2,1H3;1H.
What are the key properties of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride?
2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-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 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 66898091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).