5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid

C13H11F2N3O2 — CID 82210621

IUPAC5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2N3O2/c1-7(2)6-18-12(11(13(19)20)16-17-18)8-3-4-9(14)10(15)5-8/h3-5H,1,6H2,2H3,(H,19,20)
InChIKeyXCDCKOSQGGVJGA-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.50
Rot. Bonds4

About 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid

5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid (PubChem CID 82210621) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
PubChem CID82210621
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2N3O2/c1-7(2)6-18-12(11(13(19)20)16-17-18)8-3-4-9(14)10(15)5-8/h3-5H,1,6H2,2H3,(H,19,20)
InChIKeyXCDCKOSQGGVJGA-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210590
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid (CID 82210621) is 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid is C=C(C)Cn1nnc(C(=O)O)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The InChIKey is XCDCKOSQGGVJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-7(2)6-18-12(11(13(19)20)16-17-18)8-3-4-9(14)10(15)5-8/h3-5H,1,6H2,2H3,(H,19,20).
What are the key properties of 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82210621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).