4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole

C26H25N3S — CID 57414797

IUPAC4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C26H25N3S/c1-17(19-11-14-25-22(15-19)21-7-5-6-8-24(21)30-25)29-16-23(27-28-29)18-9-12-20(13-10-18)26(2,3)4/h5-17H,1-4H3
InChIKeyXGPGLEDWYMNSMT-UHFFFAOYSA-N
MW411.57 g/mol
LogP7.22
Rot. Bonds3

About 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole

4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole (PubChem CID 57414797) has the molecular formula C26H25N3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
PubChem CID57414797
Molecular FormulaC26H25N3S
Molecular Weight411.57 g/mol
Exact Mass411.18
IUPAC Name4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C26H25N3S/c1-17(19-11-14-25-22(15-19)21-7-5-6-8-24(21)30-25)29-16-23(27-28-29)18-9-12-20(13-10-18)26(2,3)4/h5-17H,1-4H3
InChIKeyXGPGLEDWYMNSMT-UHFFFAOYSA-N
XLogP7.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The IUPAC name of 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole (CID 57414797) is 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The InChIKey is XGPGLEDWYMNSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3S/c1-17(19-11-14-25-22(15-19)21-7-5-6-8-24(21)30-25)29-16-23(27-28-29)18-9-12-20(13-10-18)26(2,3)4/h5-17H,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole has a molecular weight of 411.57 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole is sourced from PubChem (CID 57414797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).