3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

C42H35BrF4IN14+ — CID 160938234

IUPAC3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)c1nnc2ccc(I)nn12.Cc1nccn2c(-c3ccc4n[nH]c(C(C)C)[n+]4n3)c(-c3ccc(F)cc3F)nc12.Cc1nccn2c(Br)c(-c3ccc(F)cc3F)nc12
InChIInChI=1S/C21H17F2N7.C13H8BrF2N3.C8H9IN4/c1-11(2)20-27-26-17-7-6-16(28-30(17)20)19-18(14-5-4-13(22)10-15(14)23)25-21-12(3)24-8-9-29(19)21;1-7-13-18-11(12(14)19(13)5-4-17-7)9-3-2-8(15)6-10(9)16;1-5(2)8-11-10-7-4-3-6(9)12-13(7)8/h4-11H,1-3H3;2-6H,1H3;3-5H,1-2H3/p+1
InChIKeyQKJAFIBEYUGTNS-UHFFFAOYSA-O
MW1018.64 g/mol
LogP9.23
Rot. Bonds5

About 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 160938234) has the molecular formula C42H35BrF4IN14+ and a molecular weight of 1018.64 g/mol. Its IUPAC name is 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID160938234
Molecular FormulaC42H35BrF4IN14+
Molecular Weight1018.64 g/mol
Exact Mass1017.13
IUPAC Name3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)c1nnc2ccc(I)nn12.Cc1nccn2c(-c3ccc4n[nH]c(C(C)C)[n+]4n3)c(-c3ccc(F)cc3F)nc12.Cc1nccn2c(Br)c(-c3ccc(F)cc3F)nc12
InChIInChI=1S/C21H17F2N7.C13H8BrF2N3.C8H9IN4/c1-11(2)20-27-26-17-7-6-16(28-30(17)20)19-18(14-5-4-13(22)10-15(14)23)25-21-12(3)24-8-9-29(19)21;1-7-13-18-11(12(14)19(13)5-4-17-7)9-3-2-8(15)6-10(9)16;1-5(2)8-11-10-7-4-3-6(9)12-13(7)8/h4-11H,1-3H3;2-6H,1H3;3-5H,1-2H3/p+1
InChIKeyQKJAFIBEYUGTNS-UHFFFAOYSA-O
XLogP9.23
TPSA149.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.64
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 160938234) is 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)c1nnc2ccc(I)nn12.Cc1nccn2c(-c3ccc4n[nH]c(C(C)C)[n+]4n3)c(-c3ccc(F)cc3F)nc12.Cc1nccn2c(Br)c(-c3ccc(F)cc3F)nc12.
What is the InChIKey of 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QKJAFIBEYUGTNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17F2N7.C13H8BrF2N3.C8H9IN4/c1-11(2)20-27-26-17-7-6-16(28-30(17)20)19-18(14-5-4-13(22)10-15(14)23)25-21-12(3)24-8-9-29(19)21;1-7-13-18-11(12(14)19(13)5-4-17-7)9-3-2-8(15)6-10(9)16;1-5(2)8-11-10-7-4-3-6(9)12-13(7)8/h4-11H,1-3H3;2-6H,1H3;3-5H,1-2H3/p+1.
What are the key properties of 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 1018.64 g/mol, XLogP of 9.23, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazine;6-[2-(2,4-difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-3-propan-2-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium;6-iodo-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 160938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).