3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C19H19F2N7S — CID 17023653

About 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17023653) has the molecular formula C19H19F2N7S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 17023653
• Molecular Formula: C19H19F2N7S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.14
• IUPAC Name: 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1ccc(Cn2cc(-n3c(Cn4nc(C(F)F)cc4C)n[nH]c3=S)cn2)cc1
• InChI: InChI=1S/C19H19F2N7S/c1-12-3-5-14(6-4-12)9-26-10-15(8-22-26)28-17(23-24-19(28)29)11-27-13(2)7-16(25-27)18(20)21/h3-8,10,18H,9,11H2,1-2H3,(H,24,29)
• InChIKey: OCVHDYOTKXJXCV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	3.97
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 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 17023653) is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(Cn4nc(C(F)F)cc4C)n[nH]c3=S)cn2)cc1.

What is the InChIKey of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The InChIKey is OCVHDYOTKXJXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7S/c1-12-3-5-14(6-4-12)9-26-10-15(8-22-26)28-17(23-24-19(28)29)11-27-13(2)7-16(25-27)18(20)21/h3-8,10,18H,9,11H2,1-2H3,(H,24,29).

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

3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 415.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17023653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).