3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline

C121H94N30O3S — CID 158241838

About 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline

3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline (PubChem CID 158241838) has the molecular formula C121H94N30O3S and a molecular weight of 2048.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline
• PubChem CID: 158241838
• Molecular Formula: C121H94N30O3S
• Molecular Weight: 2048.36 g/mol
• Exact Mass: 2046.78
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline
• SMILES: NC(=O)c1cc2nccc(CCc3nnc4ccc(-c5ccccc5)nn34)c2s1.c1ccc(-c2ccc3ncc(Cc4ccc5c(c4)OCO5)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(Cc4cccc5cnccc45)n3n2)cc1.c1ccc(CCc2nnc3ccc(-c4ccccc4)nn23)cc1
• InChI: InChI=1S/C21H16N6OS.C21H15N5.2C20H16N6.C20H15N3O2.C19H16N4/c22-21(28)17-12-16-20(29-17)14(10-11-23-16)6-8-18-24-25-19-9-7-15(26-27(18)19)13-4-2-1-3-5-13;1-2-5-15(6-3-1)19-9-10-20-23-24-21(26(20)25-19)13-16-7-4-8-17-14-22-12-11-18(16)17;2*1-2-4-15(5-3-1)17-7-9-19-24-23-18(26(19)25-17)8-6-14-10-12-21-20-16(14)11-13-22-20;1-2-4-15(5-3-1)17-7-9-20-21-12-16(23(20)22-17)10-14-6-8-18-19(11-14)25-13-24-18;1-3-7-15(8-4-1)11-13-18-20-21-19-14-12-17(22-23(18)19)16-9-5-2-6-10-16/h1-5,7,9-12H,6,8H2,(H2,22,28);1-12,14H,13H2;2*1-5,7,9-13H,6,8H2,(H,21,22);1-9,11-12H,10,13H2;1-10,12,14H,11,13H2
• InChIKey: GFQCMHZWDHKNEZ-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 390.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.36
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline (CID 158241838) is 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline is NC(=O)c1cc2nccc(CCc3nnc4ccc(-c5ccccc5)nn34)c2s1.c1ccc(-c2ccc3ncc(Cc4ccc5c(c4)OCO5)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(Cc4cccc5cnccc45)n3n2)cc1.c1ccc(CCc2nnc3ccc(-c4ccccc4)nn23)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?

The InChIKey is GFQCMHZWDHKNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS.C21H15N5.2C20H16N6.C20H15N3O2.C19H16N4/c22-21(28)17-12-16-20(29-17)14(10-11-23-16)6-8-18-24-25-19-9-7-15(26-27(18)19)13-4-2-1-3-5-13;1-2-5-15(6-3-1)19-9-10-20-23-24-21(26(20)25-19)13-16-7-4-8-17-14-22-12-11-18(16)17;2*1-2-4-15(5-3-1)17-7-9-19-24-23-18(26(19)25-17)8-6-14-10-12-21-20-16(14)11-13-22-20;1-2-4-15(5-3-1)17-7-9-20-21-12-16(23(20)22-17)10-14-6-8-18-19(11-14)25-13-24-18;1-3-7-15(8-4-1)11-13-18-20-21-19-14-12-17(22-23(18)19)16-9-5-2-6-10-16/h1-5,7,9-12H,6,8H2,(H2,22,28);1-12,14H,13H2;2*1-5,7,9-13H,6,8H2,(H,21,22);1-9,11-12H,10,13H2;1-10,12,14H,11,13H2.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?

3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline has a molecular weight of 2048.36 g/mol, XLogP of 21.41, 23 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline is sourced from PubChem (CID 158241838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).