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

C12H10BrF2N3O2 — CID 43652644

IUPAC1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H10BrF2N3O2/c1-2-3-9-16-11(12(19)20)17-18(9)10-7(13)4-6(14)5-8(10)15/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyRADJRJFVFQTTJB-UHFFFAOYSA-N
MW346.13 g/mol
LogP2.96
Rot. Bonds4

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

1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652644) has the molecular formula C12H10BrF2N3O2 and a molecular weight of 346.13 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652644
Molecular FormulaC12H10BrF2N3O2
Molecular Weight346.13 g/mol
Exact Mass344.99
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H10BrF2N3O2/c1-2-3-9-16-11(12(19)20)17-18(9)10-7(13)4-6(14)5-8(10)15/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyRADJRJFVFQTTJB-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107645779
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
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
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-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 107800403
1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107615440
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 83087536
1-(2,5-dichloro-4-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 104727978

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 43652644) is 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1c(F)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RADJRJFVFQTTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O2/c1-2-3-9-16-11(12(19)20)17-18(9)10-7(13)4-6(14)5-8(10)15/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 346.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).