5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C26H20N4O4 — CID 155422283

IUPAC5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(-c3ccc4cnccc4c3)cc2)cc1
InChIInChI=1S/C26H20N4O4/c1-33-22-8-2-17(3-9-22)16-30-25(24(26(31)32)28-29-30)34-23-10-6-18(7-11-23)19-4-5-21-15-27-13-12-20(21)14-19/h2-15H,16H2,1H3,(H,31,32)
InChIKeyHTQQGRUNXDDBFP-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.04
Rot. Bonds7

About 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422283) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422283
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(-c3ccc4cnccc4c3)cc2)cc1
InChIInChI=1S/C26H20N4O4/c1-33-22-8-2-17(3-9-22)16-30-25(24(26(31)32)28-29-30)34-23-10-6-18(7-11-23)19-4-5-21-15-27-13-12-20(21)14-19/h2-15H,16H2,1H3,(H,31,32)
InChIKeyHTQQGRUNXDDBFP-UHFFFAOYSA-N
XLogP5.04
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422178
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422319
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
CID 156755941
3,4-difluorophenol;5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 160888205
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372

Frequently Asked Questions

What is the IUPAC name of 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422283) is 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc(-c3ccc4cnccc4c3)cc2)cc1.
What is the InChIKey of 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is HTQQGRUNXDDBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-33-22-8-2-17(3-9-22)16-30-25(24(26(31)32)28-29-30)34-23-10-6-18(7-11-23)19-4-5-21-15-27-13-12-20(21)14-19/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 452.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).