3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine

C16H16BrN3O — CID 134920273

IUPAC3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine
SMILESCc1ccc(C2NN(C)C(c3ccc(Br)cc3)=NO2)cc1
InChIInChI=1S/C16H16BrN3O/c1-11-3-5-13(6-4-11)16-18-20(2)15(19-21-16)12-7-9-14(17)10-8-12/h3-10,16,18H,1-2H3
InChIKeyPWLZBEDNTMBGAP-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.58
Rot. Bonds2

About 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine

3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine (PubChem CID 134920273) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine
PubChem CID134920273
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine
SMILESCc1ccc(C2NN(C)C(c3ccc(Br)cc3)=NO2)cc1
InChIInChI=1S/C16H16BrN3O/c1-11-3-5-13(6-4-11)16-18-20(2)15(19-21-16)12-7-9-14(17)10-8-12/h3-10,16,18H,1-2H3
InChIKeyPWLZBEDNTMBGAP-UHFFFAOYSA-N
XLogP3.58
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Fluorophenyl)-4-methyl-3-phenyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 592212
4-Methyl-3,6-diphenyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 555573
3-(4-Bromophenyl)-4-methyl-6-phenyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 584020
4-Methyl-3-phenyl-6-p-tolyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 590370

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine?
The IUPAC name of 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine (CID 134920273) is 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine.
What is the SMILES notation for 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine?
The canonical SMILES for 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine is Cc1ccc(C2NN(C)C(c3ccc(Br)cc3)=NO2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine?
The InChIKey is PWLZBEDNTMBGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-11-3-5-13(6-4-11)16-18-20(2)15(19-21-16)12-7-9-14(17)10-8-12/h3-10,16,18H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine?
3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine has a molecular weight of 346.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-methyl-6-(4-methylphenyl)-5,6-dihydro-1,2,4,5-oxatriazine is sourced from PubChem (CID 134920273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).