Imidazole 81

C18H15F2N5 — CID 23647350

IUPAC6-[5-(2,5-difluorophenyl)-1H-imidazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)C1=NN=C2N1C=C(C=C2)C3=C(NC=N3)C4=C(C=CC(=C4)F)F
InChIInChI=1S/C18H15F2N5/c1-10(2)18-24-23-15-6-3-11(8-25(15)18)16-17(22-9-21-16)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3,(H,21,22)
InChIKeyUIQOOHLUHZGTBA-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.00
Rot. Bonds3

About Imidazole 81

Imidazole 81 (PubChem CID 23647350) has the molecular formula C18H15F2N5 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-[5-(2,5-difluorophenyl)-1H-imidazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound NameImidazole 81
PubChem CID23647350
Molecular FormulaC18H15F2N5
Molecular Weight339.30 g/mol
Exact Mass339.13
IUPAC Name6-[5-(2,5-difluorophenyl)-1H-imidazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)C1=NN=C2N1C=C(C=C2)C3=C(NC=N3)C4=C(C=CC(=C4)F)F
InChIInChI=1S/C18H15F2N5/c1-10(2)18-24-23-15-6-3-11(8-25(15)18)16-17(22-9-21-16)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3,(H,21,22)
InChIKeyUIQOOHLUHZGTBA-UHFFFAOYSA-N
XLogP4.00
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity465

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Ag-24322
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CID 6321422
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CID 76072013

Frequently Asked Questions

What is the IUPAC name of Imidazole 81?
The IUPAC name of Imidazole 81 (CID 23647350) is 6-[5-(2,5-difluorophenyl)-1H-imidazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for Imidazole 81?
The canonical SMILES for Imidazole 81 is CC(C)C1=NN=C2N1C=C(C=C2)C3=C(NC=N3)C4=C(C=CC(=C4)F)F.
What is the InChIKey of Imidazole 81?
The InChIKey is UIQOOHLUHZGTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5/c1-10(2)18-24-23-15-6-3-11(8-25(15)18)16-17(22-9-21-16)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3,(H,21,22).
What are the key properties of Imidazole 81?
Imidazole 81 has a molecular weight of 339.30 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Imidazole 81 is sourced from PubChem (CID 23647350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).