5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid

C17H13F2N3O4 — CID 56768929

IUPAC5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(-n2nnc(C(=O)O)c2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H13F2N3O4/c1-25-13-6-12(7-14(8-13)26-2)22-16(15(17(23)24)20-21-22)9-3-10(18)5-11(19)4-9/h3-8H,1-2H3,(H,23,24)
InChIKeyWWLKZVFFFHXKIM-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.93
Rot. Bonds5

About 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid

5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid (PubChem CID 56768929) has the molecular formula C17H13F2N3O4 and a molecular weight of 361.30 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
PubChem CID56768929
Molecular FormulaC17H13F2N3O4
Molecular Weight361.30 g/mol
Exact Mass361.09
IUPAC Name5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(-n2nnc(C(=O)O)c2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H13F2N3O4/c1-25-13-6-12(7-14(8-13)26-2)22-16(15(17(23)24)20-21-22)9-3-10(18)5-11(19)4-9/h3-8H,1-2H3,(H,23,24)
InChIKeyWWLKZVFFFHXKIM-UHFFFAOYSA-N
XLogP2.93
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 56768828
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 58731018

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid (CID 56768929) is 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid is COc1cc(OC)cc(-n2nnc(C(=O)O)c2-c2cc(F)cc(F)c2)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is WWLKZVFFFHXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4/c1-25-13-6-12(7-14(8-13)26-2)22-16(15(17(23)24)20-21-22)9-3-10(18)5-11(19)4-9/h3-8H,1-2H3,(H,23,24).
What are the key properties of 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid?
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 361.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).