pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane

C21H24F5N5OS2 — CID 11996303

About pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane (PubChem CID 11996303) has the molecular formula C21H24F5N5OS2 and a molecular weight of 521.58 g/mol. Its IUPAC name is pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane.

Molecular Properties

• Compound Name: pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane
• PubChem CID: 11996303
• Molecular Formula: C21H24F5N5OS2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.13
• IUPAC Name: pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane
• SMILES: Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
• InChI: InChI=1S/C21H24F5N5OS2/c1-14-18(32-13-27-14)19-28-29-20(30(19)2)33-9-3-8-31-11-16-10-21(16,12-31)15-4-6-17(7-5-15)34(22,23,24,25)26/h4-7,13,16H,3,8-12H2,1-2H3
• InChIKey: HPGPGSLIDVUPKR-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane?

The IUPAC name of pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane (CID 11996303) is pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane.

What is the SMILES notation for pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane?

The canonical SMILES for pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane is Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C.

What is the InChIKey of pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane?

The InChIKey is HPGPGSLIDVUPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N5OS2/c1-14-18(32-13-27-14)19-28-29-20(30(19)2)33-9-3-8-31-11-16-10-21(16,12-31)15-4-6-17(7-5-15)34(22,23,24,25)26/h4-7,13,16H,3,8-12H2,1-2H3.

What are the key properties of pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane?

pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane has a molecular weight of 521.58 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 11996303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).