5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C23H23Cl2N3O4 — CID 155422319

IUPAC5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2OC2CCC(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H23Cl2N3O4/c1-31-17-7-2-14(3-8-17)13-28-22(21(23(29)30)26-27-28)32-18-9-4-15(5-10-18)16-6-11-19(24)20(25)12-16/h2-3,6-8,11-12,15,18H,4-5,9-10,13H2,1H3,(H,29,30)
InChIKeyIIXWBJGFKRZWQY-UHFFFAOYSA-N
MW476.36 g/mol
LogP5.45
Rot. Bonds7

About 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422319) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422319
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC Name5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2OC2CCC(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H23Cl2N3O4/c1-31-17-7-2-14(3-8-17)13-28-22(21(23(29)30)26-27-28)32-18-9-4-15(5-10-18)16-6-11-19(24)20(25)12-16/h2-3,6-8,11-12,15,18H,4-5,9-10,13H2,1H3,(H,29,30)
InChIKeyIIXWBJGFKRZWQY-UHFFFAOYSA-N
XLogP5.45
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422879
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162009726
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422661
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylic acid;4-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 160623008
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-[2-chloro-5-(trifluoromethoxy)phenyl]-4-methylpiperidine;5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159857065
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422319) is 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2OC2CCC(c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is IIXWBJGFKRZWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-31-17-7-2-14(3-8-17)13-28-22(21(23(29)30)26-27-28)32-18-9-4-15(5-10-18)16-6-11-19(24)20(25)12-16/h2-3,6-8,11-12,15,18H,4-5,9-10,13H2,1H3,(H,29,30).
What are the key properties of 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 476.36 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).