ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C65H52F3N13O14 — CID 162220256

About ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162220256) has the molecular formula C65H52F3N13O14 and a molecular weight of 1296.20 g/mol. Its IUPAC name is ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 162220256
• Molecular Formula: C65H52F3N13O14
• Molecular Weight: 1296.20 g/mol
• Exact Mass: 1295.37
• IUPAC Name: ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2cnccc2c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc3cnccc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc2cnccc2c1.Oc1ccc2cnccc2c1
• InChI: InChI=1S/C22H20N4O4.C20H16N4O4.C12H8N4O3.C9H7NO.C2HF3O2/c1-3-29-22(27)20-21(30-19-9-6-17-13-23-11-10-16(17)12-19)26(25-24-20)14-15-4-7-18(28-2)8-5-15;1-27-16-5-2-13(3-6-16)12-24-19(18(20(25)26)22-23-24)28-17-7-4-15-11-21-9-8-14(15)10-17;17-12(18)10-11(15-16-14-10)19-9-2-1-8-6-13-4-3-7(8)5-9;11-9-2-1-8-6-10-4-3-7(8)5-9;3-2(4,5)1(6)7/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,25,26);1-6H,(H,17,18)(H,14,15,16);1-6,11H;(H,6,7)
• InChIKey: ONAFFIIDPNQWMO-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 359.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.20
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162220256) is ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2cnccc2c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc3cnccc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc2cnccc2c1.Oc1ccc2cnccc2c1.

What is the InChIKey of ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ONAFFIIDPNQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4.C20H16N4O4.C12H8N4O3.C9H7NO.C2HF3O2/c1-3-29-22(27)20-21(30-19-9-6-17-13-23-11-10-16(17)12-19)26(25-24-20)14-15-4-7-18(28-2)8-5-15;1-27-16-5-2-13(3-6-16)12-24-19(18(20(25)26)22-23-24)28-17-7-4-15-11-21-9-8-14(15)10-17;17-12(18)10-11(15-16-14-10)19-9-2-1-8-6-13-4-3-7(8)5-9;11-9-2-1-8-6-10-4-3-7(8)5-9;3-2(4,5)1(6)7/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,25,26);1-6H,(H,17,18)(H,14,15,16);1-6,11H;(H,6,7).

What are the key properties of ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1296.20 g/mol, XLogP of 11.64, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;isoquinolin-6-ol;5-isoquinolin-6-yloxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162220256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).