3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole

C20H14BrN3 — CID 137422331

IUPAC3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole
SMILESBrc1nncn1-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C20H14BrN3/c21-20-23-22-14-24(20)19-17(15-8-3-1-4-9-15)12-7-13-18(19)16-10-5-2-6-11-16/h1-14H
InChIKeyGRGRJAUUPWCZDD-UHFFFAOYSA-N
MW376.26 g/mol
LogP5.36
Rot. Bonds3

About 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole

3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole (PubChem CID 137422331) has the molecular formula C20H14BrN3 and a molecular weight of 376.26 g/mol. Its IUPAC name is 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole
PubChem CID137422331
Molecular FormulaC20H14BrN3
Molecular Weight376.26 g/mol
Exact Mass375.04
IUPAC Name3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole
SMILESBrc1nncn1-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C20H14BrN3/c21-20-23-22-14-24(20)19-17(15-8-3-1-4-9-15)12-7-13-18(19)16-10-5-2-6-11-16/h1-14H
InChIKeyGRGRJAUUPWCZDD-UHFFFAOYSA-N
XLogP5.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole (CID 137422331) is 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole is Brc1nncn1-c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole?
The InChIKey is GRGRJAUUPWCZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3/c21-20-23-22-14-24(20)19-17(15-8-3-1-4-9-15)12-7-13-18(19)16-10-5-2-6-11-16/h1-14H.
What are the key properties of 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole?
3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole has a molecular weight of 376.26 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,6-diphenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 137422331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).