2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone

C15H18N4O2 — CID 134161116

IUPAC2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CC(Cn3cncn3)C2)c1
InChIInChI=1S/C15H18N4O2/c1-21-14-4-2-3-12(5-14)6-15(20)18-7-13(8-18)9-19-11-16-10-17-19/h2-5,10-11,13H,6-9H2,1H3
InChIKeyZOIPISXELBHOHL-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.99
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone (PubChem CID 134161116) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone
PubChem CID134161116
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CC(Cn3cncn3)C2)c1
InChIInChI=1S/C15H18N4O2/c1-21-14-4-2-3-12(5-14)6-15(20)18-7-13(8-18)9-19-11-16-10-17-19/h2-5,10-11,13H,6-9H2,1H3
InChIKeyZOIPISXELBHOHL-UHFFFAOYSA-N
XLogP0.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone (CID 134161116) is 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone is COc1cccc(CC(=O)N2CC(Cn3cncn3)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone?
The InChIKey is ZOIPISXELBHOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-21-14-4-2-3-12(5-14)6-15(20)18-7-13(8-18)9-19-11-16-10-17-19/h2-5,10-11,13H,6-9H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone has a molecular weight of 286.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 134161116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).