2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone

C24H30F3N7O2S — CID 134819780

About 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone

2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone (PubChem CID 134819780) has the molecular formula C24H30F3N7O2S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone
• PubChem CID: 134819780
• Molecular Formula: C24H30F3N7O2S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone
• SMILES: CCOc1ncc(-c2cc(C(F)(F)F)sc2C2CNCC(C)N2C(=O)Cn2cnc(C(C)(C)C)n2)cn1
• InChI: InChI=1S/C24H30F3N7O2S/c1-6-36-22-29-9-15(10-30-22)16-7-18(24(25,26)27)37-20(16)17-11-28-8-14(2)34(17)19(35)12-33-13-31-21(32-33)23(3,4)5/h7,9-10,13-14,17,28H,6,8,11-12H2,1-5H3
• InChIKey: LXQYQEOQGGLOJZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone (CID 134819780) is 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone is CCOc1ncc(-c2cc(C(F)(F)F)sc2C2CNCC(C)N2C(=O)Cn2cnc(C(C)(C)C)n2)cn1.

What is the InChIKey of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone?

The InChIKey is LXQYQEOQGGLOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O2S/c1-6-36-22-29-9-15(10-30-22)16-7-18(24(25,26)27)37-20(16)17-11-28-8-14(2)34(17)19(35)12-33-13-31-21(32-33)23(3,4)5/h7,9-10,13-14,17,28H,6,8,11-12H2,1-5H3.

What are the key properties of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone?

2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone has a molecular weight of 537.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[2-[3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 134819780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).