1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

C17H16FN3S — CID 4586826

IUPAC1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESFc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1
InChIInChI=1S/C17H16FN3S/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2
InChIKeyUYEWESFPTVLZDS-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.55
Rot. Bonds2

About 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 4586826) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID4586826
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESFc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1
InChIInChI=1S/C17H16FN3S/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2
InChIKeyUYEWESFPTVLZDS-UHFFFAOYSA-N
XLogP3.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-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 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 4586826) is 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is Fc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is UYEWESFPTVLZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2.
What are the key properties of 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 313.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 4586826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).