1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid

C13H14BrN3O2 — CID 82757686

IUPAC1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(C)ccc1Br
InChIInChI=1S/C13H14BrN3O2/c1-3-4-10-12(13(18)19)15-16-17(10)11-7-8(2)5-6-9(11)14/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyWFHJWYBBELLNMA-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.99
Rot. Bonds4

About 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid

1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 82757686) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID82757686
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(C)ccc1Br
InChIInChI=1S/C13H14BrN3O2/c1-3-4-10-12(13(18)19)15-16-17(10)11-7-8(2)5-6-9(11)14/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyWFHJWYBBELLNMA-UHFFFAOYSA-N
XLogP2.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromo-5-methylphenyl)-5-propyltriazole-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

1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
CID 114250754
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid (CID 82757686) is 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is WFHJWYBBELLNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-3-4-10-12(13(18)19)15-16-17(10)11-7-8(2)5-6-9(11)14/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid?
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82757686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).