2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole

C20H23N3O2 — CID 126655960

IUPAC2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
SMILESCc1cc(-n2nc3ccccc3n2)c(OCC2CO2)c(C(C)(C)C)c1
InChIInChI=1S/C20H23N3O2/c1-13-9-15(20(2,3)4)19(25-12-14-11-24-14)18(10-13)23-21-16-7-5-6-8-17(16)22-23/h5-10,14H,11-12H2,1-4H3
InChIKeyRMQMOJLCTFTMJI-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.80
Rot. Bonds4

About 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole

2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole (PubChem CID 126655960) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
PubChem CID126655960
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
SMILESCc1cc(-n2nc3ccccc3n2)c(OCC2CO2)c(C(C)(C)C)c1
InChIInChI=1S/C20H23N3O2/c1-13-9-15(20(2,3)4)19(25-12-14-11-24-14)18(10-13)23-21-16-7-5-6-8-17(16)22-23/h5-10,14H,11-12H2,1-4H3
InChIKeyRMQMOJLCTFTMJI-UHFFFAOYSA-N
XLogP3.80
TPSA52.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.80
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-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
The IUPAC name of 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole (CID 126655960) is 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole.
What is the SMILES notation for 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
The canonical SMILES for 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole is Cc1cc(-n2nc3ccccc3n2)c(OCC2CO2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
The InChIKey is RMQMOJLCTFTMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-9-15(20(2,3)4)19(25-12-14-11-24-14)18(10-13)23-21-16-7-5-6-8-17(16)22-23/h5-10,14H,11-12H2,1-4H3.
What are the key properties of 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole?
2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole has a molecular weight of 337.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole is sourced from PubChem (CID 126655960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).