5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid

C12H9F4N3O2 — CID 107645779

IUPAC5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H9F4N3O2/c1-2-3-7-17-11(12(20)21)18-19(7)10-8(15)5(13)4-6(14)9(10)16/h4H,2-3H2,1H3,(H,20,21)
InChIKeyZWDLQBCJTSEFAU-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.47
Rot. Bonds4

About 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid

5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 107645779) has the molecular formula C12H9F4N3O2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID107645779
Molecular FormulaC12H9F4N3O2
Molecular Weight303.22 g/mol
Exact Mass303.06
IUPAC Name5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H9F4N3O2/c1-2-3-7-17-11(12(20)21)18-19(7)10-8(15)5(13)4-6(14)9(10)16/h4H,2-3H2,1H3,(H,20,21)
InChIKeyZWDLQBCJTSEFAU-UHFFFAOYSA-N
XLogP2.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652644
1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652683
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652302
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
1-(2,5-dichloro-4-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 104727978
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 107645273
1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 107800403
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid (CID 107645779) is 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ZWDLQBCJTSEFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O2/c1-2-3-7-17-11(12(20)21)18-19(7)10-8(15)5(13)4-6(14)9(10)16/h4H,2-3H2,1H3,(H,20,21).
What are the key properties of 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid?
5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 303.22 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107645779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).