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

C17H14BrN3O2 — CID 540852

IUPAC3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(=O)C1=NC(c2ccccc2)C(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C17H14BrN3O2/c1-11(22)16-19-15(12-5-3-2-4-6-12)17(23)21(20-16)14-9-7-13(18)8-10-14/h2-10,15H,1H3,(H,19,20)
InChIKeyYISFKPIALSPDPM-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.03
Rot. Bonds3

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

3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 540852) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID540852
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(=O)C1=NC(c2ccccc2)C(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C17H14BrN3O2/c1-11(22)16-19-15(12-5-3-2-4-6-12)17(23)21(20-16)14-9-7-13(18)8-10-14/h2-10,15H,1H3,(H,19,20)
InChIKeyYISFKPIALSPDPM-UHFFFAOYSA-N
XLogP3.03
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
CID 540526
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 136516476
5-benzyl-N,N-dimethyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 171365061
2-amino-1-methyl-4-phenyl-4H-imidazol-5-one
CID 54021123
benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.6]undec-3-en-3-yl]ethanone
CID 10981005
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazolidine
CID 118330916
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55990598
(5S)-5-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 94080300
5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 43072967
1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide
CID 23460766

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one (CID 540852) is 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one is CC(=O)C1=NC(c2ccccc2)C(=O)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is YISFKPIALSPDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-11(22)16-19-15(12-5-3-2-4-6-12)17(23)21(20-16)14-9-7-13(18)8-10-14/h2-10,15H,1H3,(H,19,20).
What are the key properties of 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 372.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 540852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).