ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid

C51H37F9N12O7 — CID 162037854

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid

ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid (PubChem CID 162037854) has the molecular formula C51H37F9N12O7 and a molecular weight of 1100.92 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid
• PubChem CID: 162037854
• Molecular Formula: C51H37F9N12O7
• Molecular Weight: 1100.92 g/mol
• Exact Mass: 1100.28
• IUPAC Name: ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid
• SMILES: CCOC(=O)c1n[nH]nc1-c1cc2ccc(C(F)(F)F)cc2cn1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(C(F)(F)F)cc2cn1.O=C(O)c1n[nH]nc1-c1cc2ccc(C(F)(F)F)cc2cn1
• InChI: InChI=1S/C23H19F3N4O3.C15H11F3N4O2.C13H7F3N4O2/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-8-18(32-2)9-5-14)19-11-15-6-7-17(23(24,25)26)10-16(15)12-27-19;1-2-24-14(23)13-12(20-22-21-13)11-6-8-3-4-10(15(16,17)18)5-9(8)7-19-11;14-13(15,16)8-2-1-6-4-9(17-5-7(6)3-8)10-11(12(21)22)19-20-18-10/h4-12H,3,13H2,1-2H3;3-7H,2H2,1H3,(H,20,21,22);1-5H,(H,21,22)(H,18,19,20)
• InChIKey: YWWPXEUHUWGGAY-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 251.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.92
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?

The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid (CID 162037854) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid.

What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?

The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid is CCOC(=O)c1n[nH]nc1-c1cc2ccc(C(F)(F)F)cc2cn1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(C(F)(F)F)cc2cn1.O=C(O)c1n[nH]nc1-c1cc2ccc(C(F)(F)F)cc2cn1.

What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?

The InChIKey is YWWPXEUHUWGGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3.C15H11F3N4O2.C13H7F3N4O2/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-8-18(32-2)9-5-14)19-11-15-6-7-17(23(24,25)26)10-16(15)12-27-19;1-2-24-14(23)13-12(20-22-21-13)11-6-8-3-4-10(15(16,17)18)5-9(8)7-19-11;14-13(15,16)8-2-1-6-4-9(17-5-7(6)3-8)10-11(12(21)22)19-20-18-10/h4-12H,3,13H2,1-2H3;3-7H,2H2,1H3,(H,20,21,22);1-5H,(H,21,22)(H,18,19,20).

What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid?

ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 1100.92 g/mol, XLogP of 10.70, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 162037854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).