2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C13H12BrN3O2 — CID 57060156

IUPAC2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC1=CCn2c(=O)n(-c3ccc(Br)cc3)c(=O)n2C1
InChIInChI=1S/C13H12BrN3O2/c1-9-6-7-15-12(18)17(13(19)16(15)8-9)11-4-2-10(14)3-5-11/h2-6H,7-8H2,1H3
InChIKeyIBAJVZDPNISWHN-UHFFFAOYSA-N
MW322.16 g/mol
LogP1.52
Rot. Bonds1

About 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 57060156) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID57060156
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC1=CCn2c(=O)n(-c3ccc(Br)cc3)c(=O)n2C1
InChIInChI=1S/C13H12BrN3O2/c1-9-6-7-15-12(18)17(13(19)16(15)8-9)11-4-2-10(14)3-5-11/h2-6H,7-8H2,1H3
InChIKeyIBAJVZDPNISWHN-UHFFFAOYSA-N
XLogP1.52
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 6453690
1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione
CID 10746029
1-(4-bromophenyl)-2,5-dimethylpyrrole
CID 2739609
1,3,5-tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033
6-(4-bromophenyl)benzo[d][2]benzazepine-5,7-dione
CID 2177103
3-(4-bromophenyl)-1H-pyrimidine-2,4-dione
CID 121205073
15-(4-bromophenyl)-5-hydroxyspiro[8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,1'-cyclopentane]-14,16-dione
CID 118882479
4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 4763749
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641325
1-(4-bromophenyl)-4,4-dimethylpiperidin-3-one
CID 117025199
2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5052135

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 57060156) is 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is CC1=CCn2c(=O)n(-c3ccc(Br)cc3)c(=O)n2C1.
What is the InChIKey of 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is IBAJVZDPNISWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-6-7-15-12(18)17(13(19)16(15)8-9)11-4-2-10(14)3-5-11/h2-6H,7-8H2,1H3.
What are the key properties of 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 322.16 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 57060156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).