ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C25H28FN3O4 — CID 155422609

IUPACethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN3O4/c1-3-32-25(30)23-24(29(28-27-23)16-17-4-12-21(31-2)13-5-17)33-22-14-8-19(9-15-22)18-6-10-20(26)11-7-18/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3
InChIKeyAQFCLHBCBTUNGQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.76
Rot. Bonds8

About ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422609) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422609
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Nameethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN3O4/c1-3-32-25(30)23-24(29(28-27-23)16-17-4-12-21(31-2)13-5-17)33-22-14-8-19(9-15-22)18-6-10-20(26)11-7-18/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3
InChIKeyAQFCLHBCBTUNGQ-UHFFFAOYSA-N
XLogP4.76
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422319
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
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-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422879
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
CID 156755941

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422609) is ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is AQFCLHBCBTUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-3-32-25(30)23-24(29(28-27-23)16-17-4-12-21(31-2)13-5-17)33-22-14-8-19(9-15-22)18-6-10-20(26)11-7-18/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3.
What are the key properties of ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).