1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole

C15H12ClN3 — CID 102308451

IUPAC1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole
SMILESC=CC(c1cccc(Cl)c1)n1nnc2ccccc21
InChIInChI=1S/C15H12ClN3/c1-2-14(11-6-5-7-12(16)10-11)19-15-9-4-3-8-13(15)17-18-19/h2-10,14H,1H2
InChIKeyMCGWOCQARTVLIT-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.86
Rot. Bonds3

About 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole

1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole (PubChem CID 102308451) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole
PubChem CID102308451
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole
SMILESC=CC(c1cccc(Cl)c1)n1nnc2ccccc21
InChIInChI=1S/C15H12ClN3/c1-2-14(11-6-5-7-12(16)10-11)19-15-9-4-3-8-13(15)17-18-19/h2-10,14H,1H2
InChIKeyMCGWOCQARTVLIT-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.86
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-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole?
The IUPAC name of 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole (CID 102308451) is 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole.
What is the SMILES notation for 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole?
The canonical SMILES for 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole is C=CC(c1cccc(Cl)c1)n1nnc2ccccc21.
What is the InChIKey of 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole?
The InChIKey is MCGWOCQARTVLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c1-2-14(11-6-5-7-12(16)10-11)19-15-9-4-3-8-13(15)17-18-19/h2-10,14H,1H2.
What are the key properties of 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole?
1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole has a molecular weight of 269.74 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole is sourced from PubChem (CID 102308451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).