1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C16H20N4O2 — CID 138036087

IUPAC1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCOCC1(c2ccccc2)CN(C(=O)Cc2n[nH]c(C)n2)C1
InChIInChI=1S/C16H20N4O2/c1-12-17-14(19-18-12)8-15(21)20-9-16(10-20,11-22-2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,18,19)
InChIKeyAGTIOONONIUSTM-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.08
Rot. Bonds5

About 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 138036087) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID138036087
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCOCC1(c2ccccc2)CN(C(=O)Cc2n[nH]c(C)n2)C1
InChIInChI=1S/C16H20N4O2/c1-12-17-14(19-18-12)8-15(21)20-9-16(10-20,11-22-2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,18,19)
InChIKeyAGTIOONONIUSTM-UHFFFAOYSA-N
XLogP1.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 138036087) is 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is COCC1(c2ccccc2)CN(C(=O)Cc2n[nH]c(C)n2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is AGTIOONONIUSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-17-14(19-18-12)8-15(21)20-9-16(10-20,11-22-2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 300.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 138036087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).