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

C4H6BrN3O3 — CID 110204615

IUPAC5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate
SMILESCn1nc(C(=O)O)nc1Br.O
InChIInChI=1S/C4H4BrN3O2.H2O/c1-8-4(5)6-2(7-8)3(9)10;/h1H3,(H,9,10);1H2
InChIKeyVWWAERNQYXWHPT-UHFFFAOYSA-N
MW224.01 g/mol
LogP-0.55
Rot. Bonds1

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

5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate (PubChem CID 110204615) has the molecular formula C4H6BrN3O3 and a molecular weight of 224.01 g/mol. Its IUPAC name is 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate.

Molecular Properties

Compound Name5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate
PubChem CID110204615
Molecular FormulaC4H6BrN3O3
Molecular Weight224.01 g/mol
Exact Mass222.96
IUPAC Name5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate
SMILESCn1nc(C(=O)O)nc1Br.O
InChIInChI=1S/C4H4BrN3O2.H2O/c1-8-4(5)6-2(7-8)3(9)10;/h1H3,(H,9,10);1H2
InChIKeyVWWAERNQYXWHPT-UHFFFAOYSA-N
XLogP-0.55
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.01
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate?
The IUPAC name of 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate (CID 110204615) is 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate.
What is the SMILES notation for 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate?
The canonical SMILES for 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate is Cn1nc(C(=O)O)nc1Br.O.
What is the InChIKey of 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate?
The InChIKey is VWWAERNQYXWHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2.H2O/c1-8-4(5)6-2(7-8)3(9)10;/h1H3,(H,9,10);1H2.
What are the key properties of 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate?
5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate has a molecular weight of 224.01 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate is sourced from PubChem (CID 110204615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).