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

C16H11ClFN3O3 — CID 56768828

IUPAC5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H11ClFN3O3/c1-24-13-7-6-11(8-12(13)18)21-15(14(16(22)23)19-20-21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,22,23)
InChIKeyRREZBHIVMOBDSN-UHFFFAOYSA-N
MW347.73 g/mol
LogP3.43
Rot. Bonds4

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

5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 56768828) has the molecular formula C16H11ClFN3O3 and a molecular weight of 347.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID56768828
Molecular FormulaC16H11ClFN3O3
Molecular Weight347.73 g/mol
Exact Mass347.05
IUPAC Name5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H11ClFN3O3/c1-24-13-7-6-11(8-12(13)18)21-15(14(16(22)23)19-20-21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,22,23)
InChIKeyRREZBHIVMOBDSN-UHFFFAOYSA-N
XLogP3.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 58731018
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
1,5-bis(4-chlorophenyl)-4-methoxypyrazole-3-carboxylic acid
CID 66862655
1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648
5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 94940470
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid (CID 56768828) is 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid is COc1ccc(-n2nnc(C(=O)O)c2-c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is RREZBHIVMOBDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O3/c1-24-13-7-6-11(8-12(13)18)21-15(14(16(22)23)19-20-21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 347.73 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).