1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

C17H17N3S — CID 2927919

IUPAC1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12
InChIInChI=1S/C17H17N3S/c21-17-19-13-7-12-18(19)16(14-8-3-1-4-9-14)20(17)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2
InChIKeyUDEODCYGUXPGKW-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.41
Rot. Bonds2

About 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 2927919) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID2927919
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12
InChIInChI=1S/C17H17N3S/c21-17-19-13-7-12-18(19)16(14-8-3-1-4-9-14)20(17)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2
InChIKeyUDEODCYGUXPGKW-UHFFFAOYSA-N
XLogP3.41
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-diphenyl-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 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 2927919) is 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is S=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12.
What is the InChIKey of 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is UDEODCYGUXPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c21-17-19-13-7-12-18(19)16(14-8-3-1-4-9-14)20(17)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2.
What are the key properties of 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 295.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 2927919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).