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

C3H3BrN6 — CID 135393530

IUPAC5-azido-3-bromo-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1N=[N+]=[N-]
InChIInChI=1S/C3H3BrN6/c1-10-3(7-9-5)6-2(4)8-10/h1H3
InChIKeyPBDCYLHWIBGGDB-UHFFFAOYSA-N
MW203.00 g/mol
LogP1.52
Rot. Bonds1

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

5-azido-3-bromo-1-methyl-1,2,4-triazole (PubChem CID 135393530) has the molecular formula C3H3BrN6 and a molecular weight of 203.00 g/mol. Its IUPAC name is 5-azido-3-bromo-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-azido-3-bromo-1-methyl-1,2,4-triazole
PubChem CID135393530
Molecular FormulaC3H3BrN6
Molecular Weight203.00 g/mol
Exact Mass201.96
IUPAC Name5-azido-3-bromo-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1N=[N+]=[N-]
InChIInChI=1S/C3H3BrN6/c1-10-3(7-9-5)6-2(4)8-10/h1H3
InChIKeyPBDCYLHWIBGGDB-UHFFFAOYSA-N
XLogP1.52
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.00
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-3-bromo-1-methyl-1,2,4-triazole?
The IUPAC name of 5-azido-3-bromo-1-methyl-1,2,4-triazole (CID 135393530) is 5-azido-3-bromo-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-azido-3-bromo-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-azido-3-bromo-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1N=[N+]=[N-].
What is the InChIKey of 5-azido-3-bromo-1-methyl-1,2,4-triazole?
The InChIKey is PBDCYLHWIBGGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrN6/c1-10-3(7-9-5)6-2(4)8-10/h1H3.
What are the key properties of 5-azido-3-bromo-1-methyl-1,2,4-triazole?
5-azido-3-bromo-1-methyl-1,2,4-triazole has a molecular weight of 203.00 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3-bromo-1-methyl-1,2,4-triazole is sourced from PubChem (CID 135393530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).