4-(bromomethyl)-1-phenyltriazole

C9H8BrN3 — CID 11953665

IUPAC4-(bromomethyl)-1-phenyltriazole
SMILESBrCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H8BrN3/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-5,7H,6H2
InChIKeyZIGZFVQFYCRRGD-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.16
Rot. Bonds2

About 4-(bromomethyl)-1-phenyltriazole

4-(bromomethyl)-1-phenyltriazole (PubChem CID 11953665) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-(bromomethyl)-1-phenyltriazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-phenyltriazole
PubChem CID11953665
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-(bromomethyl)-1-phenyltriazole
SMILESBrCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H8BrN3/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-5,7H,6H2
InChIKeyZIGZFVQFYCRRGD-UHFFFAOYSA-N
XLogP2.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-phenyltriazole?
The IUPAC name of 4-(bromomethyl)-1-phenyltriazole (CID 11953665) is 4-(bromomethyl)-1-phenyltriazole.
What is the SMILES notation for 4-(bromomethyl)-1-phenyltriazole?
The canonical SMILES for 4-(bromomethyl)-1-phenyltriazole is BrCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-phenyltriazole?
The InChIKey is ZIGZFVQFYCRRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-5,7H,6H2.
What are the key properties of 4-(bromomethyl)-1-phenyltriazole?
4-(bromomethyl)-1-phenyltriazole has a molecular weight of 238.09 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-phenyltriazole is sourced from PubChem (CID 11953665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).