1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

C12H10BrClFN3O2 — CID 107615440

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H10BrClFN3O2/c1-5(2)11-16-10(12(19)20)17-18(11)9-7(13)3-6(15)4-8(9)14/h3-5H,1-2H3,(H,19,20)
InChIKeyAWRFZGNSBDCEKQ-UHFFFAOYSA-N
MW362.59 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 107615440) has the molecular formula C12H10BrClFN3O2 and a molecular weight of 362.59 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID107615440
Molecular FormulaC12H10BrClFN3O2
Molecular Weight362.59 g/mol
Exact Mass360.96
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H10BrClFN3O2/c1-5(2)11-16-10(12(19)20)17-18(11)9-7(13)3-6(15)4-8(9)14/h3-5H,1-2H3,(H,19,20)
InChIKeyAWRFZGNSBDCEKQ-UHFFFAOYSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid with MolForge

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Related Compounds

1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107370172
1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 83087536
1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652501
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652506
1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652586
1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652644
1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 107617181
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
8-bromo-6-fluoro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxylic acid
CID 131677043
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600
1-(2-bromo-6-chloro-4-fluorophenyl)pyrrolidine
CID 84714851

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 107615440) is 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is CC(C)c1nc(C(=O)O)nn1-c1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is AWRFZGNSBDCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3O2/c1-5(2)11-16-10(12(19)20)17-18(11)9-7(13)3-6(15)4-8(9)14/h3-5H,1-2H3,(H,19,20).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 362.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107615440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).