1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid

C17H14FN3O2 — CID 94940445

IUPAC1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2-c2cccc(F)c2)cc1C
InChIInChI=1S/C17H14FN3O2/c1-10-6-7-14(8-11(10)2)21-16(15(17(22)23)19-20-21)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H,22,23)
InChIKeyGCMUIXPHBDKWTN-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.39
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid

1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 94940445) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
PubChem CID94940445
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2-c2cccc(F)c2)cc1C
InChIInChI=1S/C17H14FN3O2/c1-10-6-7-14(8-11(10)2)21-16(15(17(22)23)19-20-21)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H,22,23)
InChIKeyGCMUIXPHBDKWTN-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 94940470
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid (CID 94940445) is 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2-c2cccc(F)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is GCMUIXPHBDKWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-10-6-7-14(8-11(10)2)21-16(15(17(22)23)19-20-21)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H,22,23).
What are the key properties of 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid?
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).