1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid

C10H7F2N3O2 — CID 10014469

IUPAC1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKeyOPJHWTKDQYKYHL-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.30
Rot. Bonds3

About 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid

1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 10014469) has the molecular formula C10H7F2N3O2 and a molecular weight of 239.18 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID10014469
Molecular FormulaC10H7F2N3O2
Molecular Weight239.18 g/mol
Exact Mass239.05
IUPAC Name1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKeyOPJHWTKDQYKYHL-UHFFFAOYSA-N
XLogP1.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid (CID 10014469) is 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is OPJHWTKDQYKYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 239.18 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 10014469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).