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

C17H16ClN3S — CID 3677272

IUPAC1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H16ClN3S/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
InChIKeyAXTIMGDLGCBLQL-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.07
Rot. Bonds2

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

1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 3677272) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID3677272
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H16ClN3S/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
InChIKeyAXTIMGDLGCBLQL-UHFFFAOYSA-N
XLogP4.07
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-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-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 3677272) is 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12.
What is the InChIKey of 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is AXTIMGDLGCBLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/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-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 329.86 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 3677272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).