5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole

C20H13N3S — CID 118508901

IUPAC5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C20H13N3S/c1-2-7-13(8-3-1)19-21-20(23-22-19)16-11-6-10-15-14-9-4-5-12-17(14)24-18(15)16/h1-12H,(H,21,22,23)
InChIKeyGUYAKZXMDDZEPL-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.51
Rot. Bonds2

About 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole

5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole (PubChem CID 118508901) has the molecular formula C20H13N3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole
PubChem CID118508901
Molecular FormulaC20H13N3S
Molecular Weight327.41 g/mol
Exact Mass327.08
IUPAC Name5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C20H13N3S/c1-2-7-13(8-3-1)19-21-20(23-22-19)16-11-6-10-15-14-9-4-5-12-17(14)24-18(15)16/h1-12H,(H,21,22,23)
InChIKeyGUYAKZXMDDZEPL-UHFFFAOYSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632160
2-chloro-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 118539812
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole (CID 118508901) is 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole?
The InChIKey is GUYAKZXMDDZEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3S/c1-2-7-13(8-3-1)19-21-20(23-22-19)16-11-6-10-15-14-9-4-5-12-17(14)24-18(15)16/h1-12H,(H,21,22,23).
What are the key properties of 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole?
5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole has a molecular weight of 327.41 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-4-yl-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 118508901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).