6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one

C15H12BrN3O — CID 13149238

IUPAC6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one
SMILESO=C1NCC(c2ccc(Br)cc2)=NN1c1ccccc1
InChIInChI=1S/C15H12BrN3O/c16-12-8-6-11(7-9-12)14-10-17-15(20)19(18-14)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,20)
InChIKeyPUJPHGFDWOVFAE-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.38
Rot. Bonds2

About 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one

6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one (PubChem CID 13149238) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one
PubChem CID13149238
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one
SMILESO=C1NCC(c2ccc(Br)cc2)=NN1c1ccccc1
InChIInChI=1S/C15H12BrN3O/c16-12-8-6-11(7-9-12)14-10-17-15(20)19(18-14)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,20)
InChIKeyPUJPHGFDWOVFAE-UHFFFAOYSA-N
XLogP3.38
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one?
The IUPAC name of 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one (CID 13149238) is 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one.
What is the SMILES notation for 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one?
The canonical SMILES for 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one is O=C1NCC(c2ccc(Br)cc2)=NN1c1ccccc1.
What is the InChIKey of 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one?
The InChIKey is PUJPHGFDWOVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-12-8-6-11(7-9-12)14-10-17-15(20)19(18-14)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,20).
What are the key properties of 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one?
6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one has a molecular weight of 330.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-phenyl-4,5-dihydro-1,2,4-triazin-3-one is sourced from PubChem (CID 13149238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).