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

C19H18F3N7S — CID 19583615

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

4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 19583615) has the molecular formula C19H18F3N7S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 19583615
• Molecular Formula: C19H18F3N7S
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.13
• IUPAC Name: 4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1cc(C(F)(F)F)nn1CCc1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C19H18F3N7S/c1-13-9-16(19(20,21)22)26-28(13)8-7-17-24-25-18(30)29(17)15-10-23-27(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,25,30)
• InChIKey: SPSFJIMTJKCAIY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	3.94
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-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione (CID 19583615) is 4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)(F)F)nn1CCc1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1.

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

The InChIKey is SPSFJIMTJKCAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7S/c1-13-9-16(19(20,21)22)26-28(13)8-7-17-24-25-18(30)29(17)15-10-23-27(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,25,30).

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

4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 433.46 g/mol, XLogP of 3.94, 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-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19583615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).