1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid

C15H9F2N3O2 — CID 560761

IUPAC1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(F)cc2F)c1-c1ccccc1
InChIInChI=1S/C15H9F2N3O2/c16-10-6-7-12(11(17)8-10)20-14(9-4-2-1-3-5-9)13(15(21)22)18-19-20/h1-8H,(H,21,22)
InChIKeyPEQPBMQAGNDGRX-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.91
Rot. Bonds3

About 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid

1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 560761) has the molecular formula C15H9F2N3O2 and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID560761
Molecular FormulaC15H9F2N3O2
Molecular Weight301.25 g/mol
Exact Mass301.07
IUPAC Name1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(F)cc2F)c1-c1ccccc1
InChIInChI=1S/C15H9F2N3O2/c16-10-6-7-12(11(17)8-10)20-14(9-4-2-1-3-5-9)13(15(21)22)18-19-20/h1-8H,(H,21,22)
InChIKeyPEQPBMQAGNDGRX-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid (CID 560761) is 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(F)cc2F)c1-c1ccccc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is PEQPBMQAGNDGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O2/c16-10-6-7-12(11(17)8-10)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-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid?
1-(2,4-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-(2,4-difluorophenyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).