1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid

C17H13F2N3O3 — CID 56769056

IUPAC1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H13F2N3O3/c1-25-14-4-2-3-11(7-14)16-15(17(23)24)20-21-22(16)9-10-5-12(18)8-13(19)6-10/h2-8H,9H2,1H3,(H,23,24)
InChIKeyVJZAWCGWKGNIDC-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.98
Rot. Bonds5

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

1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 56769056) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID56769056
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H13F2N3O3/c1-25-14-4-2-3-11(7-14)16-15(17(23)24)20-21-22(16)9-10-5-12(18)8-13(19)6-10/h2-8H,9H2,1H3,(H,23,24)
InChIKeyVJZAWCGWKGNIDC-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94946400
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 56769056) is 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is VJZAWCGWKGNIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c1-25-14-4-2-3-11(7-14)16-15(17(23)24)20-21-22(16)9-10-5-12(18)8-13(19)6-10/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).