5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde

C4H4BrN3O — CID 84662356

IUPAC5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(Br)nc1C=O
InChIInChI=1S/C4H4BrN3O/c1-8-3(2-9)6-4(5)7-8/h2H,1H3
InChIKeyDLOWXROOEKFUBH-UHFFFAOYSA-N
MW190.00 g/mol
LogP0.39
Rot. Bonds1

About 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde

5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 84662356) has the molecular formula C4H4BrN3O and a molecular weight of 190.00 g/mol. Its IUPAC name is 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID84662356
Molecular FormulaC4H4BrN3O
Molecular Weight190.00 g/mol
Exact Mass188.95
IUPAC Name5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(Br)nc1C=O
InChIInChI=1S/C4H4BrN3O/c1-8-3(2-9)6-4(5)7-8/h2H,1H3
InChIKeyDLOWXROOEKFUBH-UHFFFAOYSA-N
XLogP0.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 84662356) is 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde is Cn1nc(Br)nc1C=O.
What is the InChIKey of 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is DLOWXROOEKFUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O/c1-8-3(2-9)6-4(5)7-8/h2H,1H3.
What are the key properties of 5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 190.00 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 84662356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).