1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

C12H10BrF2N3O2 — CID 102854095

IUPAC1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H10BrF2N3O2/c1-5(2)11-10(12(19)20)16-17-18(11)9-3-6(13)7(14)4-8(9)15/h3-5H,1-2H3,(H,19,20)
InChIKeyUWRMVODLBYOCQM-UHFFFAOYSA-N
MW346.13 g/mol
LogP3.13
Rot. Bonds3

About 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 102854095) has the molecular formula C12H10BrF2N3O2 and a molecular weight of 346.13 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID102854095
Molecular FormulaC12H10BrF2N3O2
Molecular Weight346.13 g/mol
Exact Mass344.99
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H10BrF2N3O2/c1-5(2)11-10(12(19)20)16-17-18(11)9-3-6(13)7(14)4-8(9)15/h3-5H,1-2H3,(H,19,20)
InChIKeyUWRMVODLBYOCQM-UHFFFAOYSA-N
XLogP3.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 65436372
1-(2-bromo-5-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107626220
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325155
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 174629160
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43555831
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 102854095) is 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is UWRMVODLBYOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O2/c1-5(2)11-10(12(19)20)16-17-18(11)9-3-6(13)7(14)4-8(9)15/h3-5H,1-2H3,(H,19,20).
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 346.13 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102854095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).