1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

C17H14FN3O3 — CID 56768724

IUPAC1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H14FN3O3/c1-10-6-7-12(9-14(10)18)21-16(15(17(22)23)19-20-21)11-4-3-5-13(8-11)24-2/h3-9H,1-2H3,(H,22,23)
InChIKeyOBEHUNPKDKBJAN-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.09
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 56768724) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID56768724
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H14FN3O3/c1-10-6-7-12(9-14(10)18)21-16(15(17(22)23)19-20-21)11-4-3-5-13(8-11)24-2/h3-9H,1-2H3,(H,22,23)
InChIKeyOBEHUNPKDKBJAN-UHFFFAOYSA-N
XLogP3.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 56768828
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 56768724) is 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2-c2ccc(C)c(F)c2)c1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is OBEHUNPKDKBJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-10-6-7-12(9-14(10)18)21-16(15(17(22)23)19-20-21)11-4-3-5-13(8-11)24-2/h3-9H,1-2H3,(H,22,23).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 327.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).