1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole

C28H21N3S — CID 57414913

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C28H21N3S/c1-19(23-15-16-28-25(17-23)24-9-5-6-10-27(24)32-28)31-18-26(29-30-31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-19H,1H3
InChIKeyMIKNZGDJNUIZNI-UHFFFAOYSA-N
MW431.56 g/mol
LogP7.59
Rot. Bonds4

About 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole

1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole (PubChem CID 57414913) has the molecular formula C28H21N3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole
PubChem CID57414913
Molecular FormulaC28H21N3S
Molecular Weight431.56 g/mol
Exact Mass431.15
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C28H21N3S/c1-19(23-15-16-28-25(17-23)24-9-5-6-10-27(24)32-28)31-18-26(29-30-31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-19H,1H3
InChIKeyMIKNZGDJNUIZNI-UHFFFAOYSA-N
XLogP7.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole (CID 57414913) is 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole?
The InChIKey is MIKNZGDJNUIZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3S/c1-19(23-15-16-28-25(17-23)24-9-5-6-10-27(24)32-28)31-18-26(29-30-31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-19H,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole has a molecular weight of 431.56 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole is sourced from PubChem (CID 57414913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).