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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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).