4-bromo-5-phenyl-2H-triazole

C8H6BrN3 — CID 51345776

IUPAC4-bromo-5-phenyl-2H-triazole
SMILESBrc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyJHODODBNOMARQV-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.23
Rot. Bonds1

About 4-bromo-5-phenyl-2H-triazole

4-bromo-5-phenyl-2H-triazole (PubChem CID 51345776) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 4-bromo-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-bromo-5-phenyl-2H-triazole
PubChem CID51345776
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name4-bromo-5-phenyl-2H-triazole
SMILESBrc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyJHODODBNOMARQV-UHFFFAOYSA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-phenyl-2H-triazole?
The IUPAC name of 4-bromo-5-phenyl-2H-triazole (CID 51345776) is 4-bromo-5-phenyl-2H-triazole.
What is the SMILES notation for 4-bromo-5-phenyl-2H-triazole?
The canonical SMILES for 4-bromo-5-phenyl-2H-triazole is Brc1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-bromo-5-phenyl-2H-triazole?
The InChIKey is JHODODBNOMARQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12).
What are the key properties of 4-bromo-5-phenyl-2H-triazole?
4-bromo-5-phenyl-2H-triazole has a molecular weight of 224.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-phenyl-2H-triazole is sourced from PubChem (CID 51345776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).