1-[(E)-hept-4-en-3-yl]benzotriazole

C13H17N3 — CID 56653865

IUPAC1-[(E)-hept-4-en-3-yl]benzotriazole
SMILESCC/C=C/C(CC)n1nnc2ccccc21
InChIInChI=1S/C13H17N3/c1-3-5-8-11(4-2)16-13-10-7-6-9-12(13)14-15-16/h5-11H,3-4H2,1-2H3/b8-5+
InChIKeyUFIZDZVQXXQMDP-VMPITWQZSA-N
MW215.30 g/mol
LogP3.35
Rot. Bonds4

About 1-[(E)-hept-4-en-3-yl]benzotriazole

1-[(E)-hept-4-en-3-yl]benzotriazole (PubChem CID 56653865) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[(E)-hept-4-en-3-yl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-hept-4-en-3-yl]benzotriazole
PubChem CID56653865
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1-[(E)-hept-4-en-3-yl]benzotriazole
SMILESCC/C=C/C(CC)n1nnc2ccccc21
InChIInChI=1S/C13H17N3/c1-3-5-8-11(4-2)16-13-10-7-6-9-12(13)14-15-16/h5-11H,3-4H2,1-2H3/b8-5+
InChIKeyUFIZDZVQXXQMDP-VMPITWQZSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hept-4-en-3-yl]benzotriazole?
The IUPAC name of 1-[(E)-hept-4-en-3-yl]benzotriazole (CID 56653865) is 1-[(E)-hept-4-en-3-yl]benzotriazole.
What is the SMILES notation for 1-[(E)-hept-4-en-3-yl]benzotriazole?
The canonical SMILES for 1-[(E)-hept-4-en-3-yl]benzotriazole is CC/C=C/C(CC)n1nnc2ccccc21.
What is the InChIKey of 1-[(E)-hept-4-en-3-yl]benzotriazole?
The InChIKey is UFIZDZVQXXQMDP-VMPITWQZSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-5-8-11(4-2)16-13-10-7-6-9-12(13)14-15-16/h5-11H,3-4H2,1-2H3/b8-5+.
What are the key properties of 1-[(E)-hept-4-en-3-yl]benzotriazole?
1-[(E)-hept-4-en-3-yl]benzotriazole has a molecular weight of 215.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hept-4-en-3-yl]benzotriazole is sourced from PubChem (CID 56653865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).