2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C12H12BrN3O2 — CID 6453690

IUPAC2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESO=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCCC2
InChIInChI=1S/C12H12BrN3O2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2
InChIKeyNDGQNNXSLFWYFJ-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.36
Rot. Bonds1

About 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 6453690) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID6453690
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESO=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCCC2
InChIInChI=1S/C12H12BrN3O2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2
InChIKeyNDGQNNXSLFWYFJ-UHFFFAOYSA-N
XLogP1.36
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 6453690) is 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCCC2.
What is the InChIKey of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is NDGQNNXSLFWYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2.
What are the key properties of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 310.15 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 6453690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).