1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one

C12H22N5O+ — CID 159595242

IUPAC1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one
SMILESC[N+]1(C)CCC(c2cn(CC(=O)CN)nn2)CC1
InChIInChI=1S/C12H22N5O/c1-17(2)5-3-10(4-6-17)12-9-16(15-14-12)8-11(18)7-13/h9-10H,3-8,13H2,1-2H3/q+1
InChIKeyOQXIEEYKZWKHDY-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.24
Rot. Bonds4

About 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one

1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one (PubChem CID 159595242) has the molecular formula C12H22N5O+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one
PubChem CID159595242
Molecular FormulaC12H22N5O+
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one
SMILESC[N+]1(C)CCC(c2cn(CC(=O)CN)nn2)CC1
InChIInChI=1S/C12H22N5O/c1-17(2)5-3-10(4-6-17)12-9-16(15-14-12)8-11(18)7-13/h9-10H,3-8,13H2,1-2H3/q+1
InChIKeyOQXIEEYKZWKHDY-UHFFFAOYSA-N
XLogP-0.24
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate
CID 160622582
1-(4-cyclohexyltriazol-1-yl)-3,3-dimethylbutan-2-one
CID 140927533
methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate
CID 59640741
(2R)-1-[2-(4-cyclopropyltriazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371665
[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate
CID 175101960
2-[4-(aminomethyl)triazol-1-yl]-1-cyclobutylethanone
CID 116599888
4-cyclopropyl-1-(3-methylbutyl)triazole
CID 139426325
1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone
CID 97076394
(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124693975
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 62055546
2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one
CID 166337292
2-[4-(aminomethyl)triazol-1-yl]-N-(2-methylcyclopentyl)acetamide
CID 115459863

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one?
The IUPAC name of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one (CID 159595242) is 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one.
What is the SMILES notation for 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one?
The canonical SMILES for 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one is C[N+]1(C)CCC(c2cn(CC(=O)CN)nn2)CC1.
What is the InChIKey of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one?
The InChIKey is OQXIEEYKZWKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N5O/c1-17(2)5-3-10(4-6-17)12-9-16(15-14-12)8-11(18)7-13/h9-10H,3-8,13H2,1-2H3/q+1.
What are the key properties of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one?
1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one has a molecular weight of 252.34 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one is sourced from PubChem (CID 159595242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).