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

C18H19N3S — CID 2929856

IUPAC1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1
InChIInChI=1S/C18H19N3S/c1-14-8-10-15(11-9-14)17-19-12-5-13-20(19)18(22)21(17)16-6-3-2-4-7-16/h2-4,6-11,17H,5,12-13H2,1H3
InChIKeyUSGXSIJFMLCDMC-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.72
Rot. Bonds2

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

1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 2929856) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID2929856
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1
InChIInChI=1S/C18H19N3S/c1-14-8-10-15(11-9-14)17-19-12-5-13-20(19)18(22)21(17)16-6-3-2-4-7-16/h2-4,6-11,17H,5,12-13H2,1H3
InChIKeyUSGXSIJFMLCDMC-UHFFFAOYSA-N
XLogP3.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 2929856) is 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is Cc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is USGXSIJFMLCDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-14-8-10-15(11-9-14)17-19-12-5-13-20(19)18(22)21(17)16-6-3-2-4-7-16/h2-4,6-11,17H,5,12-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 309.44 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 2929856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).