1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole

C17H15N3O — CID 11173469

IUPAC1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole
SMILESC[C@]1(c2ccccc2)O[C@@H]1/C=C/n1nnc2ccccc21
InChIInChI=1S/C17H15N3O/c1-17(13-7-3-2-4-8-13)16(21-17)11-12-20-15-10-6-5-9-14(15)18-19-20/h2-12,16H,1H3/b12-11+/t16-,17-/m1/s1
InChIKeyBEKXYKAKFHTBJU-CSLLIFPHSA-N
MW277.33 g/mol
LogP3.22
Rot. Bonds3

About 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole

1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole (PubChem CID 11173469) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole
PubChem CID11173469
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole
SMILESC[C@]1(c2ccccc2)O[C@@H]1/C=C/n1nnc2ccccc21
InChIInChI=1S/C17H15N3O/c1-17(13-7-3-2-4-8-13)16(21-17)11-12-20-15-10-6-5-9-14(15)18-19-20/h2-12,16H,1H3/b12-11+/t16-,17-/m1/s1
InChIKeyBEKXYKAKFHTBJU-CSLLIFPHSA-N
XLogP3.22
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.22
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-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole?
The IUPAC name of 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole (CID 11173469) is 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole.
What is the SMILES notation for 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole?
The canonical SMILES for 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole is C[C@]1(c2ccccc2)O[C@@H]1/C=C/n1nnc2ccccc21.
What is the InChIKey of 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole?
The InChIKey is BEKXYKAKFHTBJU-CSLLIFPHSA-N. The full InChI is InChI=1S/C17H15N3O/c1-17(13-7-3-2-4-8-13)16(21-17)11-12-20-15-10-6-5-9-14(15)18-19-20/h2-12,16H,1H3/b12-11+/t16-,17-/m1/s1.
What are the key properties of 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole?
1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole has a molecular weight of 277.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]ethenyl]benzotriazole is sourced from PubChem (CID 11173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).