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

C14H15F4N7S — CID 4777451

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

3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777451) has the molecular formula C14H15F4N7S and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 4777451
• Molecular Formula: C14H15F4N7S
• Molecular Weight: 389.38 g/mol
• Exact Mass: 389.10
• IUPAC Name: 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
• SMILES: CCn1ncc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)c1C
• InChI: InChI=1S/C14H15F4N7S/c1-3-23-7(2)10(5-19-23)25-11(20-21-14(25)26)6-24-9(13(17)18)4-8(22-24)12(15)16/h4-5,12-13H,3,6H2,1-2H3,(H,21,26)
• InChIKey: ZCSFJYXJYDTZIA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.38
LogP ≤ 5	3.57
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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4777451) is 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)c1C.

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

The InChIKey is ZCSFJYXJYDTZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N7S/c1-3-23-7(2)10(5-19-23)25-11(20-21-14(25)26)6-24-9(13(17)18)4-8(22-24)12(15)16/h4-5,12-13H,3,6H2,1-2H3,(H,21,26).

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

3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).