4-bromo-2-phenyltriazole

C8H6BrN3 — CID 12686659

IUPAC4-bromo-2-phenyltriazole
SMILESBrc1cnn(-c2ccccc2)n1
InChIInChI=1S/C8H6BrN3/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H
InChIKeyOOZQRQYBKXHSPT-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.03
Rot. Bonds1

About 4-bromo-2-phenyltriazole

4-bromo-2-phenyltriazole (PubChem CID 12686659) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 4-bromo-2-phenyltriazole.

Molecular Properties

Compound Name4-bromo-2-phenyltriazole
PubChem CID12686659
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name4-bromo-2-phenyltriazole
SMILESBrc1cnn(-c2ccccc2)n1
InChIInChI=1S/C8H6BrN3/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H
InChIKeyOOZQRQYBKXHSPT-UHFFFAOYSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-phenyltriazole?
The IUPAC name of 4-bromo-2-phenyltriazole (CID 12686659) is 4-bromo-2-phenyltriazole.
What is the SMILES notation for 4-bromo-2-phenyltriazole?
The canonical SMILES for 4-bromo-2-phenyltriazole is Brc1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-bromo-2-phenyltriazole?
The InChIKey is OOZQRQYBKXHSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4-bromo-2-phenyltriazole?
4-bromo-2-phenyltriazole has a molecular weight of 224.06 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-phenyltriazole is sourced from PubChem (CID 12686659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).