1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole

C22H23N3O — CID 15326666

IUPAC1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole
SMILESCC(C)(C)c1coc(C(Cc2ccccc2)n2nnc3ccccc32)c1
InChIInChI=1S/C22H23N3O/c1-22(2,3)17-14-21(26-15-17)20(13-16-9-5-4-6-10-16)25-19-12-8-7-11-18(19)23-24-25/h4-12,14-15,20H,13H2,1-3H3
InChIKeyRCZFAGQSLIWQJD-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.15
Rot. Bonds4

About 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole

1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole (PubChem CID 15326666) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole
PubChem CID15326666
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole
SMILESCC(C)(C)c1coc(C(Cc2ccccc2)n2nnc3ccccc32)c1
InChIInChI=1S/C22H23N3O/c1-22(2,3)17-14-21(26-15-17)20(13-16-9-5-4-6-10-16)25-19-12-8-7-11-18(19)23-24-25/h4-12,14-15,20H,13H2,1-3H3
InChIKeyRCZFAGQSLIWQJD-UHFFFAOYSA-N
XLogP5.15
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole?
The IUPAC name of 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole (CID 15326666) is 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole.
What is the SMILES notation for 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole?
The canonical SMILES for 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole is CC(C)(C)c1coc(C(Cc2ccccc2)n2nnc3ccccc32)c1.
What is the InChIKey of 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole?
The InChIKey is RCZFAGQSLIWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-22(2,3)17-14-21(26-15-17)20(13-16-9-5-4-6-10-16)25-19-12-8-7-11-18(19)23-24-25/h4-12,14-15,20H,13H2,1-3H3.
What are the key properties of 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole?
1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole has a molecular weight of 345.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylfuran-2-yl)-2-phenylethyl]benzotriazole is sourced from PubChem (CID 15326666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).