3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine

C21H14BrN3 — CID 6406861

IUPAC3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine
SMILESBrc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H14BrN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H
InChIKeyZNSPMOPHKPFZSK-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.64
Rot. Bonds3

About 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine

3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine (PubChem CID 6406861) has the molecular formula C21H14BrN3 and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine
PubChem CID6406861
Molecular FormulaC21H14BrN3
Molecular Weight388.27 g/mol
Exact Mass387.04
IUPAC Name3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine
SMILESBrc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H14BrN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H
InChIKeyZNSPMOPHKPFZSK-UHFFFAOYSA-N
XLogP5.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine (CID 6406861) is 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine is Brc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is ZNSPMOPHKPFZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine?
3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 388.27 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 6406861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).