5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid

C16H12FN3O2 — CID 82201292

IUPAC5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C16H12FN3O2/c1-10-5-2-3-8-13(10)20-15(14(16(21)22)18-19-20)11-6-4-7-12(17)9-11/h2-9H,1H3,(H,21,22)
InChIKeyPIMVJABSSGNHQU-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.08
Rot. Bonds3

About 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid

5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82201292) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
PubChem CID82201292
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C16H12FN3O2/c1-10-5-2-3-8-13(10)20-15(14(16(21)22)18-19-20)11-6-4-7-12(17)9-11/h2-9H,1H3,(H,21,22)
InChIKeyPIMVJABSSGNHQU-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82285356
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-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 56768773
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid (CID 82201292) is 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid is Cc1ccccc1-n1nnc(C(=O)O)c1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is PIMVJABSSGNHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-10-5-2-3-8-13(10)20-15(14(16(21)22)18-19-20)11-6-4-7-12(17)9-11/h2-9H,1H3,(H,21,22).
What are the key properties of 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid?
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).