2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

C13H23N5O — CID 106220762

IUPAC2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cn2cc(CCCN)nn2)C1
InChIInChI=1S/C13H23N5O/c1-11-4-3-7-17(8-11)13(19)10-18-9-12(15-16-18)5-2-6-14/h9,11H,2-8,10,14H2,1H3
InChIKeyXNTGMKHBLYVBMY-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.43
Rot. Bonds5

About 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 106220762) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID106220762
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cn2cc(CCCN)nn2)C1
InChIInChI=1S/C13H23N5O/c1-11-4-3-7-17(8-11)13(19)10-18-9-12(15-16-18)5-2-6-14/h9,11H,2-8,10,14H2,1H3
InChIKeyXNTGMKHBLYVBMY-UHFFFAOYSA-N
XLogP0.43
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 106220969
2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 106221300
1-(3-methylpiperidin-1-yl)-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]ethanone
CID 66192663
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 110210643
2-[4-(3-aminopropyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 106221307
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 113314176
2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 113314232
5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118736
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-4-carboxamide
CID 115458891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (CID 106220762) is 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)Cn2cc(CCCN)nn2)C1.
What is the InChIKey of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is XNTGMKHBLYVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-11-4-3-7-17(8-11)13(19)10-18-9-12(15-16-18)5-2-6-14/h9,11H,2-8,10,14H2,1H3.
What are the key properties of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 265.36 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 106220762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).