5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid

C16H11ClFN3O2 — CID 56768812

IUPAC5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(F)cc1-n1nnc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3O2/c1-9-2-7-12(18)8-13(9)21-15(14(16(22)23)19-20-21)10-3-5-11(17)6-4-10/h2-8H,1H3,(H,22,23)
InChIKeyJMTJBCLGMHVDTG-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.73
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid

5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid (PubChem CID 56768812) has the molecular formula C16H11ClFN3O2 and a molecular weight of 331.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
PubChem CID56768812
Molecular FormulaC16H11ClFN3O2
Molecular Weight331.73 g/mol
Exact Mass331.05
IUPAC Name5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(F)cc1-n1nnc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3O2/c1-9-2-7-12(18)8-13(9)21-15(14(16(22)23)19-20-21)10-3-5-11(17)6-4-10/h2-8H,1H3,(H,22,23)
InChIKeyJMTJBCLGMHVDTG-UHFFFAOYSA-N
XLogP3.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 58731018
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 56768828
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
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-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid (CID 56768812) is 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(F)cc1-n1nnc(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is JMTJBCLGMHVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2/c1-9-2-7-12(18)8-13(9)21-15(14(16(22)23)19-20-21)10-3-5-11(17)6-4-10/h2-8H,1H3,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid?
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 331.73 g/mol, XLogP of 3.73, 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-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).