1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid

C11H10BrN3O2 — CID 107584184

IUPAC1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1cc(Br)cc(-n2nnc(C(=O)O)c2C)c1
InChIInChI=1S/C11H10BrN3O2/c1-6-3-8(12)5-9(4-6)15-7(2)10(11(16)17)13-14-15/h3-5H,1-2H3,(H,16,17)
InChIKeyORDMUIWWVBLGMG-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.34
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid

1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 107584184) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID107584184
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1cc(Br)cc(-n2nnc(C(=O)O)c2C)c1
InChIInChI=1S/C11H10BrN3O2/c1-6-3-8(12)5-9(4-6)15-7(2)10(11(16)17)13-14-15/h3-5H,1-2H3,(H,16,17)
InChIKeyORDMUIWWVBLGMG-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

5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
1-(3-bromo-5-methylphenyl)triazole-4-carboxylic acid
CID 107584177
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
CID 114003282
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid (CID 107584184) is 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid is Cc1cc(Br)cc(-n2nnc(C(=O)O)c2C)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is ORDMUIWWVBLGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-6-3-8(12)5-9(4-6)15-7(2)10(11(16)17)13-14-15/h3-5H,1-2H3,(H,16,17).
What are the key properties of 1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid?
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-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-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 107584184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).