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

C10H7F2N3O2 — CID 53489648

IUPAC1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)cc2F)nn1
InChIInChI=1S/C10H7F2N3O2/c11-7-2-1-6(8(12)3-7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKeyIJJHBOIWBJWGHW-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.30
Rot. Bonds3

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

1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 53489648) has the molecular formula C10H7F2N3O2 and a molecular weight of 239.18 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID53489648
Molecular FormulaC10H7F2N3O2
Molecular Weight239.18 g/mol
Exact Mass239.05
IUPAC Name1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)cc2F)nn1
InChIInChI=1S/C10H7F2N3O2/c11-7-2-1-6(8(12)3-7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKeyIJJHBOIWBJWGHW-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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Related Compounds

Rufinamide
CID 129228
1-Phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 555194
ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
CID 16227790
ethyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849725
1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 43363487
1-phenyl-1H-1,2,3-triazole-5-carboxylic acid
CID 2801750
Cgp-47292
CID 10014469
1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 22425357
1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 49814354
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 11622528

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid (CID 53489648) is 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(F)cc2F)nn1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is IJJHBOIWBJWGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2/c11-7-2-1-6(8(12)3-7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid?
1-[(2,4-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-[(2,4-difluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 53489648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).