2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C16H17F6N7O2S — CID 4769161

About 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4769161) has the molecular formula C16H17F6N7O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
• PubChem CID: 4769161
• Molecular Formula: C16H17F6N7O2S
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.11
• IUPAC Name: 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
• SMILES: CCn1c(SCC(=O)N2N=C(C)CC2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)nn1C
• InChI: InChI=1S/C16H17F6N7O2S/c1-4-28-12(9-5-10(15(17,18)19)26-27(9)3)23-24-13(28)32-7-11(30)29-14(31,16(20,21)22)6-8(2)25-29/h5,31H,4,6-7H2,1-3H3
• InChIKey: SVPSSUYTIUZQGJ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?

The IUPAC name of 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4769161) is 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

What is the SMILES notation for 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?

The canonical SMILES for 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCn1c(SCC(=O)N2N=C(C)CC2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)nn1C.

What is the InChIKey of 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?

The InChIKey is SVPSSUYTIUZQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N7O2S/c1-4-28-12(9-5-10(15(17,18)19)26-27(9)3)23-24-13(28)32-7-11(30)29-14(31,16(20,21)22)6-8(2)25-29/h5,31H,4,6-7H2,1-3H3.

What are the key properties of 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?

2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 485.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4769161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).