1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine

C14H9F8N5 — CID 134517355

IUPAC1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine
SMILESFC(F)(F)c1nc(-c2nc(CCC(F)(F)C(F)(F)F)c3ccccn23)n[nH]1
InChIInChI=1S/C14H9F8N5/c15-12(16,14(20,21)22)5-4-7-8-3-1-2-6-27(8)10(23-7)9-24-11(26-25-9)13(17,18)19/h1-3,6H,4-5H2,(H,24,25,26)
InChIKeyDKLGNQYSHYWGPI-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.27
Rot. Bonds4

About 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine

1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine (PubChem CID 134517355) has the molecular formula C14H9F8N5 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine
PubChem CID134517355
Molecular FormulaC14H9F8N5
Molecular Weight399.25 g/mol
Exact Mass399.07
IUPAC Name1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine
SMILESFC(F)(F)c1nc(-c2nc(CCC(F)(F)C(F)(F)F)c3ccccn23)n[nH]1
InChIInChI=1S/C14H9F8N5/c15-12(16,14(20,21)22)5-4-7-8-3-1-2-6-27(8)10(23-7)9-24-11(26-25-9)13(17,18)19/h1-3,6H,4-5H2,(H,24,25,26)
InChIKeyDKLGNQYSHYWGPI-UHFFFAOYSA-N
XLogP4.27
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine?
The IUPAC name of 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine (CID 134517355) is 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine?
The canonical SMILES for 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine is FC(F)(F)c1nc(-c2nc(CCC(F)(F)C(F)(F)F)c3ccccn23)n[nH]1.
What is the InChIKey of 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine?
The InChIKey is DKLGNQYSHYWGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F8N5/c15-12(16,14(20,21)22)5-4-7-8-3-1-2-6-27(8)10(23-7)9-24-11(26-25-9)13(17,18)19/h1-3,6H,4-5H2,(H,24,25,26).
What are the key properties of 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine?
1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine has a molecular weight of 399.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluorobutyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine is sourced from PubChem (CID 134517355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).