1-(3-phenylprop-2-ynyl)benzotriazole

C15H11N3 — CID 609250

IUPAC1-(3-phenylprop-2-ynyl)benzotriazole
SMILESC(#Cc1ccccc1)Cn1nnc2ccccc21
InChIInChI=1S/C15H11N3/c1-2-7-13(8-3-1)9-6-12-18-15-11-5-4-10-14(15)16-17-18/h1-5,7-8,10-11H,12H2
InChIKeyILZAJMWXIYHHBM-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.48
Rot. Bonds1

About 1-(3-phenylprop-2-ynyl)benzotriazole

1-(3-phenylprop-2-ynyl)benzotriazole (PubChem CID 609250) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)benzotriazole.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)benzotriazole
PubChem CID609250
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name1-(3-phenylprop-2-ynyl)benzotriazole
SMILESC(#Cc1ccccc1)Cn1nnc2ccccc21
InChIInChI=1S/C15H11N3/c1-2-7-13(8-3-1)9-6-12-18-15-11-5-4-10-14(15)16-17-18/h1-5,7-8,10-11H,12H2
InChIKeyILZAJMWXIYHHBM-UHFFFAOYSA-N
XLogP2.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)benzotriazole?
The IUPAC name of 1-(3-phenylprop-2-ynyl)benzotriazole (CID 609250) is 1-(3-phenylprop-2-ynyl)benzotriazole.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)benzotriazole?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)benzotriazole is C(#Cc1ccccc1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)benzotriazole?
The InChIKey is ILZAJMWXIYHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c1-2-7-13(8-3-1)9-6-12-18-15-11-5-4-10-14(15)16-17-18/h1-5,7-8,10-11H,12H2.
What are the key properties of 1-(3-phenylprop-2-ynyl)benzotriazole?
1-(3-phenylprop-2-ynyl)benzotriazole has a molecular weight of 233.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)benzotriazole is sourced from PubChem (CID 609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).