1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C11H10BrN3O2 — CID 43806727

IUPAC1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(Br)cc1-n1nc(C(=O)O)nc1C
InChIInChI=1S/C11H10BrN3O2/c1-6-3-4-8(12)5-9(6)15-7(2)13-10(14-15)11(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyOSIBNSHUPOMPOX-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.34
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43806727) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43806727
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(Br)cc1-n1nc(C(=O)O)nc1C
InChIInChI=1S/C11H10BrN3O2/c1-6-3-4-8(12)5-9(6)15-7(2)13-10(14-15)11(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyOSIBNSHUPOMPOX-UHFFFAOYSA-N
XLogP2.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
1-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 71563706
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
1-(5-bromo-2-methylphenyl)-3,5-dimethylpyrazole
CID 130121149
1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652622
2-[1-(5-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43806751
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 107800403
1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 81267147
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 43806727) is 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1ccc(Br)cc1-n1nc(C(=O)O)nc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OSIBNSHUPOMPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-6-3-4-8(12)5-9(6)15-7(2)13-10(14-15)11(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43806727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).