1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole

C22H17N3O — CID 3699537

IUPAC1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole
SMILESc1ccc(CC(c2cc3ccccc3o2)n2nnc3ccccc32)cc1
InChIInChI=1S/C22H17N3O/c1-2-8-16(9-3-1)14-20(22-15-17-10-4-7-13-21(17)26-22)25-19-12-6-5-11-18(19)23-24-25/h1-13,15,20H,14H2
InChIKeyWNTRFSSTSWFCBD-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.01
Rot. Bonds4

About 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole

1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole (PubChem CID 3699537) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole
PubChem CID3699537
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole
SMILESc1ccc(CC(c2cc3ccccc3o2)n2nnc3ccccc32)cc1
InChIInChI=1S/C22H17N3O/c1-2-8-16(9-3-1)14-20(22-15-17-10-4-7-13-21(17)26-22)25-19-12-6-5-11-18(19)23-24-25/h1-13,15,20H,14H2
InChIKeyWNTRFSSTSWFCBD-UHFFFAOYSA-N
XLogP5.01
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole (CID 3699537) is 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole is c1ccc(CC(c2cc3ccccc3o2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole?
The InChIKey is WNTRFSSTSWFCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-2-8-16(9-3-1)14-20(22-15-17-10-4-7-13-21(17)26-22)25-19-12-6-5-11-18(19)23-24-25/h1-13,15,20H,14H2.
What are the key properties of 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole?
1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole has a molecular weight of 339.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)-2-phenylethyl]benzotriazole is sourced from PubChem (CID 3699537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).