4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione

C20H20F3N7S — CID 17023719

About 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione

4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17023719) has the molecular formula C20H20F3N7S and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 17023719
• Molecular Formula: C20H20F3N7S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.15
• IUPAC Name: 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1cc(C(F)(F)F)nn1CC(C)c1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C20H20F3N7S/c1-13(10-29-14(2)8-17(27-29)20(21,22)23)18-25-26-19(31)30(18)16-9-24-28(12-16)11-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,26,31)
• InChIKey: LOEFRDRUBKFZQK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione (CID 17023719) is 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)(F)F)nn1CC(C)c1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1.

What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione?

The InChIKey is LOEFRDRUBKFZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7S/c1-13(10-29-14(2)8-17(27-29)20(21,22)23)18-25-26-19(31)30(18)16-9-24-28(12-16)11-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,26,31).

What are the key properties of 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione?

4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 447.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17023719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).