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

C23H19N3S — CID 57414798

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2cn(C(C)c3ccc4sc5ccccc5c4c3)nn2)cc1
InChIInChI=1S/C23H19N3S/c1-15-7-9-17(10-8-15)21-14-26(25-24-21)16(2)18-11-12-23-20(13-18)19-5-3-4-6-22(19)27-23/h3-14,16H,1-2H3
InChIKeyJLIQVNNZAHRPRA-UHFFFAOYSA-N
MW369.49 g/mol
LogP6.23
Rot. Bonds3

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

1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole (PubChem CID 57414798) has the molecular formula C23H19N3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole
PubChem CID57414798
Molecular FormulaC23H19N3S
Molecular Weight369.49 g/mol
Exact Mass369.13
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2cn(C(C)c3ccc4sc5ccccc5c4c3)nn2)cc1
InChIInChI=1S/C23H19N3S/c1-15-7-9-17(10-8-15)21-14-26(25-24-21)16(2)18-11-12-23-20(13-18)19-5-3-4-6-22(19)27-23/h3-14,16H,1-2H3
InChIKeyJLIQVNNZAHRPRA-UHFFFAOYSA-N
XLogP6.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 56.23
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-methylphenyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole (CID 57414798) is 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole is Cc1ccc(-c2cn(C(C)c3ccc4sc5ccccc5c4c3)nn2)cc1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole?
The InChIKey is JLIQVNNZAHRPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3S/c1-15-7-9-17(10-8-15)21-14-26(25-24-21)16(2)18-11-12-23-20(13-18)19-5-3-4-6-22(19)27-23/h3-14,16H,1-2H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(4-methylphenyl)triazole has a molecular weight of 369.49 g/mol, XLogP of 6.23, 3 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-methylphenyl)triazole is sourced from PubChem (CID 57414798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).