1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole

C21H17N3 — CID 56653516

IUPAC1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole
SMILESC(=C/C(c1ccccc1)n1nnc2ccccc21)\c1ccccc1
InChIInChI=1S/C21H17N3/c1-3-9-17(10-4-1)15-16-20(18-11-5-2-6-12-18)24-21-14-8-7-13-19(21)22-23-24/h1-16,20H/b16-15+
InChIKeyXLOJUXOKULUGPA-FOCLMDBBSA-N
MW311.39 g/mol
LogP4.73
Rot. Bonds4

About 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole

1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole (PubChem CID 56653516) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole
PubChem CID56653516
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole
SMILESC(=C/C(c1ccccc1)n1nnc2ccccc21)\c1ccccc1
InChIInChI=1S/C21H17N3/c1-3-9-17(10-4-1)15-16-20(18-11-5-2-6-12-18)24-21-14-8-7-13-19(21)22-23-24/h1-16,20H/b16-15+
InChIKeyXLOJUXOKULUGPA-FOCLMDBBSA-N
XLogP4.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole?
The IUPAC name of 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole (CID 56653516) is 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole.
What is the SMILES notation for 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole?
The canonical SMILES for 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole is C(=C/C(c1ccccc1)n1nnc2ccccc21)\c1ccccc1.
What is the InChIKey of 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole?
The InChIKey is XLOJUXOKULUGPA-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H17N3/c1-3-9-17(10-4-1)15-16-20(18-11-5-2-6-12-18)24-21-14-8-7-13-19(21)22-23-24/h1-16,20H/b16-15+.
What are the key properties of 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole?
1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole has a molecular weight of 311.39 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole is sourced from PubChem (CID 56653516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).