5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole

C20H17N3S — CID 163610025

IUPAC5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole
SMILESC1=CCC(C2=NC(c3cccc4c3sc3ccccc34)NN2)C=C1
InChIInChI=1S/C20H17N3S/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/h1-7,9-13,20,23H,8H2,(H,21,22)
InChIKeyHFCPQABNQMAAEI-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.69
Rot. Bonds2

About 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole

5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole (PubChem CID 163610025) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole
PubChem CID163610025
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole
SMILESC1=CCC(C2=NC(c3cccc4c3sc3ccccc34)NN2)C=C1
InChIInChI=1S/C20H17N3S/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/h1-7,9-13,20,23H,8H2,(H,21,22)
InChIKeyHFCPQABNQMAAEI-UHFFFAOYSA-N
XLogP4.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163688757
9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
CID 166962305
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
4-cyclopropyldibenzothiophene
CID 54752889
2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 139555802
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430340
6-[3-[6-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-2-yl)dibenzofuran-1-yl]phenyl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166744600
[(1R)-1-cyclohexa-2,4-dien-1-yl-2-dibenzothiophen-4-ylethyl]hydrazine
CID 118686764
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine
CID 139499514
4-(9-phenyl-4,4a-dihydrofluoren-9-yl)dibenzothiophene
CID 70991495

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole (CID 163610025) is 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole is C1=CCC(C2=NC(c3cccc4c3sc3ccccc34)NN2)C=C1.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole?
The InChIKey is HFCPQABNQMAAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/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/h1-7,9-13,20,23H,8H2,(H,21,22).
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole?
5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole has a molecular weight of 331.44 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole is sourced from PubChem (CID 163610025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).