1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid

C10H7Br2N3O2 — CID 54955788

IUPAC1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cc(Br)ccc1Br
InChIInChI=1S/C10H7Br2N3O2/c1-5-9(10(16)17)13-14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKeyFQZMHJMJIRGWFK-UHFFFAOYSA-N
MW360.99 g/mol
LogP2.80
Rot. Bonds2

About 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid

1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 54955788) has the molecular formula C10H7Br2N3O2 and a molecular weight of 360.99 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID54955788
Molecular FormulaC10H7Br2N3O2
Molecular Weight360.99 g/mol
Exact Mass358.89
IUPAC Name1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cc(Br)ccc1Br
InChIInChI=1S/C10H7Br2N3O2/c1-5-9(10(16)17)13-14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKeyFQZMHJMJIRGWFK-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.99
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid (CID 54955788) is 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is FQZMHJMJIRGWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N3O2/c1-5-9(10(16)17)13-14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid?
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 360.99 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 54955788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).