2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea

C34H31BrF4N12O3 — CID 157139371

About 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea

2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea (PubChem CID 157139371) has the molecular formula C34H31BrF4N12O3 and a molecular weight of 811.60 g/mol. Its IUPAC name is 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea.

Molecular Properties

• Compound Name: 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea
• PubChem CID: 157139371
• Molecular Formula: C34H31BrF4N12O3
• Molecular Weight: 811.60 g/mol
• Exact Mass: 810.18
• IUPAC Name: 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea
• SMILES: CC(C)c1nnc2ccc(-c3oc(N)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(C(Br)C(=O)c3ccc(F)cc3F)nn12.NC(N)=O
• InChI: InChI=1S/C17H14F2N6O.C16H13BrF2N4O.CH4N2O/c1-8(2)16-23-22-13-6-5-12(24-25(13)16)15-14(21-17(20)26-15)10-4-3-9(18)7-11(10)19;1-8(2)16-21-20-13-6-5-12(22-23(13)16)14(17)15(24)10-4-3-9(18)7-11(10)19;2-1(3)4/h3-8H,1-2H3,(H2,20,21);3-8,14H,1-2H3;(H4,2,3,4)
• InChIKey: AJZXYQVJMPHBOS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 224.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea?

The IUPAC name of 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea (CID 157139371) is 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea.

What is the SMILES notation for 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea?

The canonical SMILES for 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea is CC(C)c1nnc2ccc(-c3oc(N)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(C(Br)C(=O)c3ccc(F)cc3F)nn12.NC(N)=O.

What is the InChIKey of 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea?

The InChIKey is AJZXYQVJMPHBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6O.C16H13BrF2N4O.CH4N2O/c1-8(2)16-23-22-13-6-5-12(24-25(13)16)15-14(21-17(20)26-15)10-4-3-9(18)7-11(10)19;1-8(2)16-21-20-13-6-5-12(22-23(13)16)14(17)15(24)10-4-3-9(18)7-11(10)19;2-1(3)4/h3-8H,1-2H3,(H2,20,21);3-8,14H,1-2H3;(H4,2,3,4).

What are the key properties of 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea?

2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea has a molecular weight of 811.60 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone;4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-oxazol-2-amine;urea is sourced from PubChem (CID 157139371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).