1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole

C20H23N3O — CID 101101457

IUPAC1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
SMILESCc1cccc([C@H](n2nnc3ccccc32)[C@@]2(C(C)(C)C)CO2)c1
InChIInChI=1S/C20H23N3O/c1-14-8-7-9-15(12-14)18(20(13-24-20)19(2,3)4)23-17-11-6-5-10-16(17)21-22-23/h5-12,18H,13H2,1-4H3/t18-,20+/m0/s1
InChIKeyVTKZJEAUIQTEGC-AZUAARDMSA-N
MW321.42 g/mol
LogP4.14
Rot. Bonds3

About 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole

1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole (PubChem CID 101101457) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
PubChem CID101101457
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
SMILESCc1cccc([C@H](n2nnc3ccccc32)[C@@]2(C(C)(C)C)CO2)c1
InChIInChI=1S/C20H23N3O/c1-14-8-7-9-15(12-14)18(20(13-24-20)19(2,3)4)23-17-11-6-5-10-16(17)21-22-23/h5-12,18H,13H2,1-4H3/t18-,20+/m0/s1
InChIKeyVTKZJEAUIQTEGC-AZUAARDMSA-N
XLogP4.14
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole?
The IUPAC name of 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole (CID 101101457) is 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole?
The canonical SMILES for 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole is Cc1cccc([C@H](n2nnc3ccccc32)[C@@]2(C(C)(C)C)CO2)c1.
What is the InChIKey of 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole?
The InChIKey is VTKZJEAUIQTEGC-AZUAARDMSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-8-7-9-15(12-14)18(20(13-24-20)19(2,3)4)23-17-11-6-5-10-16(17)21-22-23/h5-12,18H,13H2,1-4H3/t18-,20+/m0/s1.
What are the key properties of 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole?
1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole has a molecular weight of 321.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole is sourced from PubChem (CID 101101457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).