1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone

C14H10ClN3O2 — CID 2447957

IUPAC1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)n1nnc2ccccc21
InChIInChI=1S/C14H10ClN3O2/c15-10-5-7-11(8-6-10)20-9-14(19)18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
InChIKeyRMYUXWIJYIQJKV-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.80
Rot. Bonds3

About 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone

1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone (PubChem CID 2447957) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone
PubChem CID2447957
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)n1nnc2ccccc21
InChIInChI=1S/C14H10ClN3O2/c15-10-5-7-11(8-6-10)20-9-14(19)18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
InChIKeyRMYUXWIJYIQJKV-UHFFFAOYSA-N
XLogP2.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone (CID 2447957) is 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone?
The InChIKey is RMYUXWIJYIQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-10-5-7-11(8-6-10)20-9-14(19)18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2.
What are the key properties of 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone?
1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone has a molecular weight of 287.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 2447957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).