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

C12H16BrN3O — CID 620339

IUPAC3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine
SMILESCC(C)C1NN(C)C(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C12H16BrN3O/c1-8(2)12-14-16(3)11(15-17-12)9-4-6-10(13)7-5-9/h4-8,12,14H,1-3H3
InChIKeyQHLXFRJPLJGDAL-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.56
Rot. Bonds2

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

3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine (PubChem CID 620339) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine
PubChem CID620339
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine
SMILESCC(C)C1NN(C)C(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C12H16BrN3O/c1-8(2)12-14-16(3)11(15-17-12)9-4-6-10(13)7-5-9/h4-8,12,14H,1-3H3
InChIKeyQHLXFRJPLJGDAL-UHFFFAOYSA-N
XLogP2.56
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Bromophenyl)-4,6-dimethyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 551556
3-(4-Bromophenyl)-4-methyl-6-phenyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 584020
N-amino-4-bromo-N-methylbenzenecarboximidamide
CID 68638953

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine?
The IUPAC name of 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine (CID 620339) is 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine.
What is the SMILES notation for 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine?
The canonical SMILES for 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine is CC(C)C1NN(C)C(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine?
The InChIKey is QHLXFRJPLJGDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8(2)12-14-16(3)11(15-17-12)9-4-6-10(13)7-5-9/h4-8,12,14H,1-3H3.
What are the key properties of 3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine?
3-(4-bromophenyl)-4-methyl-6-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine has a molecular weight of 298.18 g/mol, XLogP of 2.56, 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-propan-2-yl-5,6-dihydro-1,2,4,5-oxatriazine is sourced from PubChem (CID 620339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).