bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

C57H69N15O — CID 160508833

IUPACbis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)C1=CCc2cccnc21.CC(C)c1nnc2cccnn12.CC(C)c1nnc2n1C=CCC2=O.CC(C)n1cnc2ccccc21.CC(C)n1cnc2ccccc21.CC(C)n1cnc2cccnc21
InChIInChI=1S/C11H13N.2C10H12N2.C9H11N3O.C9H11N3.C8H10N4/c1-8(2)10-6-5-9-4-3-7-12-11(9)10;2*1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-6(2)8-10-11-9-7(13)4-3-5-12(8)9;1-7(2)12-6-11-8-4-3-5-10-9(8)12;1-6(2)8-11-10-7-4-3-5-9-12(7)8/h3-4,6-8H,5H2,1-2H3;2*3-8H,1-2H3;3,5-6H,4H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyQSTTVKZSOOBIQH-UHFFFAOYSA-N
MW980.28 g/mol
LogP12.63
Rot. Bonds6

About bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 160508833) has the molecular formula C57H69N15O and a molecular weight of 980.28 g/mol. Its IUPAC name is bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Namebis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID160508833
Molecular FormulaC57H69N15O
Molecular Weight980.28 g/mol
Exact Mass979.58
IUPAC Namebis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)C1=CCc2cccnc21.CC(C)c1nnc2cccnn12.CC(C)c1nnc2n1C=CCC2=O.CC(C)n1cnc2ccccc21.CC(C)n1cnc2ccccc21.CC(C)n1cnc2cccnc21
InChIInChI=1S/C11H13N.2C10H12N2.C9H11N3O.C9H11N3.C8H10N4/c1-8(2)10-6-5-9-4-3-7-12-11(9)10;2*1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-6(2)8-10-11-9-7(13)4-3-5-12(8)9;1-7(2)12-6-11-8-4-3-5-10-9(8)12;1-6(2)8-11-10-7-4-3-5-9-12(7)8/h3-4,6-8H,5H2,1-2H3;2*3-8H,1-2H3;3,5-6H,4H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyQSTTVKZSOOBIQH-UHFFFAOYSA-N
XLogP12.63
TPSA170.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.28
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 160508833) is bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)C1=CCc2cccnc21.CC(C)c1nnc2cccnn12.CC(C)c1nnc2n1C=CCC2=O.CC(C)n1cnc2ccccc21.CC(C)n1cnc2ccccc21.CC(C)n1cnc2cccnc21.
What is the InChIKey of bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QSTTVKZSOOBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.2C10H12N2.C9H11N3O.C9H11N3.C8H10N4/c1-8(2)10-6-5-9-4-3-7-12-11(9)10;2*1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-6(2)8-10-11-9-7(13)4-3-5-12(8)9;1-7(2)12-6-11-8-4-3-5-10-9(8)12;1-6(2)8-11-10-7-4-3-5-9-12(7)8/h3-4,6-8H,5H2,1-2H3;2*3-8H,1-2H3;3,5-6H,4H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 980.28 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-propan-2-ylbenzimidazole);7-propan-2-yl-5H-cyclopenta[b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyridin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 160508833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).