6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione

C15H9FN4S — CID 6414666

IUPAC6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione
SMILESFc1ccc(-c2nn3c(=S)[nH]nc3c3ccccc23)cc1
InChIInChI=1S/C15H9FN4S/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14-17-18-15(21)20(14)19-13/h1-8H,(H,18,21)
InChIKeyASXOLCYLUBTUKQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.75
Rot. Bonds1

About 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione

6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione (PubChem CID 6414666) has the molecular formula C15H9FN4S and a molecular weight of 296.33 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione
PubChem CID6414666
Molecular FormulaC15H9FN4S
Molecular Weight296.33 g/mol
Exact Mass296.05
IUPAC Name6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione
SMILESFc1ccc(-c2nn3c(=S)[nH]nc3c3ccccc23)cc1
InChIInChI=1S/C15H9FN4S/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14-17-18-15(21)20(14)19-13/h1-8H,(H,18,21)
InChIKeyASXOLCYLUBTUKQ-UHFFFAOYSA-N
XLogP3.75
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione?
The IUPAC name of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione (CID 6414666) is 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione.
What is the SMILES notation for 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione?
The canonical SMILES for 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione is Fc1ccc(-c2nn3c(=S)[nH]nc3c3ccccc23)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione?
The InChIKey is ASXOLCYLUBTUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4S/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14-17-18-15(21)20(14)19-13/h1-8H,(H,18,21).
What are the key properties of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione?
6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione has a molecular weight of 296.33 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione is sourced from PubChem (CID 6414666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).