1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid

C25H20F3N3O5 — CID 155422135

IUPAC1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H20F3N3O5/c1-34-19-8-2-16(3-9-19)14-31-22(23(24(32)33)29-30-31)15-35-20-10-4-17(5-11-20)18-6-12-21(13-7-18)36-25(26,27)28/h2-13H,14-15H2,1H3,(H,32,33)
InChIKeyFWIWPEDZRUPLLJ-UHFFFAOYSA-N
MW499.45 g/mol
LogP5.18
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid

1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid (PubChem CID 155422135) has the molecular formula C25H20F3N3O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
PubChem CID155422135
Molecular FormulaC25H20F3N3O5
Molecular Weight499.45 g/mol
Exact Mass499.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H20F3N3O5/c1-34-19-8-2-16(3-9-19)14-31-22(23(24(32)33)29-30-31)15-35-20-10-4-17(5-11-20)18-6-12-21(13-7-18)36-25(26,27)28/h2-13H,14-15H2,1H3,(H,32,33)
InChIKeyFWIWPEDZRUPLLJ-UHFFFAOYSA-N
XLogP5.18
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422403
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161336013
ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422024
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422152
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422438
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid (CID 155422135) is 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid?
The InChIKey is FWIWPEDZRUPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O5/c1-34-19-8-2-16(3-9-19)14-31-22(23(24(32)33)29-30-31)15-35-20-10-4-17(5-11-20)18-6-12-21(13-7-18)36-25(26,27)28/h2-13H,14-15H2,1H3,(H,32,33).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid has a molecular weight of 499.45 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).