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

C4H4BrN3O2 — CID 67799415

IUPAC5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(Br)nc1C(=O)O
InChIInChI=1S/C4H4BrN3O2/c1-8-2(3(9)10)6-4(5)7-8/h1H3,(H,9,10)
InChIKeyGTGDJBNAAKXYGI-UHFFFAOYSA-N
MW206.00 g/mol
LogP0.28
Rot. Bonds1

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

5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 67799415) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID67799415
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(Br)nc1C(=O)O
InChIInChI=1S/C4H4BrN3O2/c1-8-2(3(9)10)6-4(5)7-8/h1H3,(H,9,10)
InChIKeyGTGDJBNAAKXYGI-UHFFFAOYSA-N
XLogP0.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.00
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid (CID 67799415) is 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(Br)nc1C(=O)O.
What is the InChIKey of 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GTGDJBNAAKXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c1-8-2(3(9)10)6-4(5)7-8/h1H3,(H,9,10).
What are the key properties of 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid?
5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 206.00 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 67799415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).