2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole

C16H15N3O2 — CID 126655961

IUPAC2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
SMILESCc1ccc(OCC2CO2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H15N3O2/c1-11-6-7-16(21-10-12-9-20-12)15(8-11)19-17-13-4-2-3-5-14(13)18-19/h2-8,12H,9-10H2,1H3
InChIKeyANPGCIFJQXCRRL-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.51
Rot. Bonds4

About 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole

2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole (PubChem CID 126655961) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole.

Molecular Properties

Compound Name2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
PubChem CID126655961
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
SMILESCc1ccc(OCC2CO2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H15N3O2/c1-11-6-7-16(21-10-12-9-20-12)15(8-11)19-17-13-4-2-3-5-14(13)18-19/h2-8,12H,9-10H2,1H3
InChIKeyANPGCIFJQXCRRL-UHFFFAOYSA-N
XLogP2.51
TPSA52.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
The IUPAC name of 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole (CID 126655961) is 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole.
What is the SMILES notation for 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
The canonical SMILES for 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole is Cc1ccc(OCC2CO2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
The InChIKey is ANPGCIFJQXCRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-6-7-16(21-10-12-9-20-12)15(8-11)19-17-13-4-2-3-5-14(13)18-19/h2-8,12H,9-10H2,1H3.
What are the key properties of 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole has a molecular weight of 281.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole is sourced from PubChem (CID 126655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).