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

C15H9ClFN3O2 — CID 14531295

IUPAC5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H9ClFN3O2/c16-10-3-1-9(2-4-10)14-18-13(15(21)22)19-20(14)12-7-5-11(17)6-8-12/h1-8H,(H,21,22)
InChIKeyBWRJCGGLCBUTBM-UHFFFAOYSA-N
MW317.71 g/mol
LogP3.42
Rot. Bonds3

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

5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 14531295) has the molecular formula C15H9ClFN3O2 and a molecular weight of 317.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID14531295
Molecular FormulaC15H9ClFN3O2
Molecular Weight317.71 g/mol
Exact Mass317.04
IUPAC Name5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H9ClFN3O2/c16-10-3-1-9(2-4-10)14-18-13(15(21)22)19-20(14)12-7-5-11(17)6-8-12/h1-8H,(H,21,22)
InChIKeyBWRJCGGLCBUTBM-UHFFFAOYSA-N
XLogP3.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597
5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817604
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole
CID 14614471
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
1-(4-chlorophenyl)-N,N-diethyl-5-phenyl-1,2,4-triazole-3-carboxamide
CID 1211362
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
(4-chlorophenyl)-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 46555232
1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
CID 71583524
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 66641410

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid (CID 14531295) is 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BWRJCGGLCBUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O2/c16-10-3-1-9(2-4-10)14-18-13(15(21)22)19-20(14)12-7-5-11(17)6-8-12/h1-8H,(H,21,22).
What are the key properties of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid?
5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 317.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 14531295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).