1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid

C15H9F2N3O2 — CID 56768653

IUPAC1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccc1
InChIInChI=1S/C15H9F2N3O2/c16-10-6-11(17)8-12(7-10)20-14(9-4-2-1-3-5-9)13(15(21)22)18-19-20/h1-8H,(H,21,22)
InChIKeyCVGSVBJITPWOOD-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.91
Rot. Bonds3

About 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid

1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 56768653) has the molecular formula C15H9F2N3O2 and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID56768653
Molecular FormulaC15H9F2N3O2
Molecular Weight301.25 g/mol
Exact Mass301.07
IUPAC Name1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccc1
InChIInChI=1S/C15H9F2N3O2/c16-10-6-11(17)8-12(7-10)20-14(9-4-2-1-3-5-9)13(15(21)22)18-19-20/h1-8H,(H,21,22)
InChIKeyCVGSVBJITPWOOD-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
CID 94940193
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid (CID 56768653) is 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccc1.
What is the InChIKey of 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is CVGSVBJITPWOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O2/c16-10-6-11(17)8-12(7-10)20-14(9-4-2-1-3-5-9)13(15(21)22)18-19-20/h1-8H,(H,21,22).
What are the key properties of 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 56768653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).