1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole

C23H19N3O — CID 3763542

IUPAC1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole
SMILESCC(=CC1OC1(c1ccccc1)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C23H19N3O/c1-17(26-21-15-9-8-14-20(21)24-25-26)16-22-23(27-22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16,22H,1H3
InChIKeyBDHMCTUMUWBONN-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.63
Rot. Bonds4

About 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole

1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole (PubChem CID 3763542) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole
PubChem CID3763542
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole
SMILESCC(=CC1OC1(c1ccccc1)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C23H19N3O/c1-17(26-21-15-9-8-14-20(21)24-25-26)16-22-23(27-22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16,22H,1H3
InChIKeyBDHMCTUMUWBONN-UHFFFAOYSA-N
XLogP4.63
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.63
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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Related Compounds

methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039
(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065
1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
CID 3851457
1-(1-phenylsulfanylprop-1-enyl)benzotriazole
CID 3839750
1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
benzotriazol-1-yl-(4-methylcyclohexyl)methanone
CID 26794170
1-(1-cyclohexylprop-1-enyl)benzotriazole
CID 3753797
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole?
The IUPAC name of 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole (CID 3763542) is 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole.
What is the SMILES notation for 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole?
The canonical SMILES for 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole is CC(=CC1OC1(c1ccccc1)c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole?
The InChIKey is BDHMCTUMUWBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-17(26-21-15-9-8-14-20(21)24-25-26)16-22-23(27-22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16,22H,1H3.
What are the key properties of 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole?
1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole has a molecular weight of 353.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole is sourced from PubChem (CID 3763542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).