N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C16H17F3N8O2S — CID 56578128

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 56578128) has the molecular formula C16H17F3N8O2S and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 56578128
• Molecular Formula: C16H17F3N8O2S
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.11
• IUPAC Name: N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CCn1c(CCNC(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)n[nH]c1=S
• InChI: InChI=1S/C16H17F3N8O2S/c1-3-26-10(22-25-15(26)30)6-7-20-14(28)9-8-21-27(13(9)16(17,18)19)11-4-5-12(29-2)24-23-11/h4-5,8H,3,6-7H2,1-2H3,(H,20,28)(H,25,30)
• InChIKey: ZHSQBPUNYXLJNU-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 56578128) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCn1c(CCNC(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)n[nH]c1=S.

What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is ZHSQBPUNYXLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8O2S/c1-3-26-10(22-25-15(26)30)6-7-20-14(28)9-8-21-27(13(9)16(17,18)19)11-4-5-12(29-2)24-23-11/h4-5,8H,3,6-7H2,1-2H3,(H,20,28)(H,25,30).

What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56578128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).