2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone

C17H15N3O2 — CID 71454765

IUPAC2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone
SMILESO=C(Cn1cc(COc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C17H15N3O2/c21-17(14-7-3-1-4-8-14)12-20-11-15(18-19-20)13-22-16-9-5-2-6-10-16/h1-11H,12-13H2
InChIKeyVQYWVJNGWMNYRG-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone

2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone (PubChem CID 71454765) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone
PubChem CID71454765
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone
SMILESO=C(Cn1cc(COc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C17H15N3O2/c21-17(14-7-3-1-4-8-14)12-20-11-15(18-19-20)13-22-16-9-5-2-6-10-16/h1-11H,12-13H2
InChIKeyVQYWVJNGWMNYRG-UHFFFAOYSA-N
XLogP2.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone (CID 71454765) is 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone is O=C(Cn1cc(COc2ccccc2)nn1)c1ccccc1.
What is the InChIKey of 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone?
The InChIKey is VQYWVJNGWMNYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-17(14-7-3-1-4-8-14)12-20-11-15(18-19-20)13-22-16-9-5-2-6-10-16/h1-11H,12-13H2.
What are the key properties of 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone?
2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone has a molecular weight of 293.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenoxymethyl)triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 71454765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).