4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

C25H25F3N6O2S — CID 127040356

About 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 127040356) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine
• PubChem CID: 127040356
• Molecular Formula: C25H25F3N6O2S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine
• SMILES: Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
• InChI: InChI=1S/C25H25F3N6O2S/c1-33-22(18-3-5-19(6-4-18)23-31-29-16-36-23)30-32-24(33)37-14-2-11-34-12-13-35-21(15-34)17-7-9-20(10-8-17)25(26,27)28/h3-10,16,21H,2,11-15H2,1H3
• InChIKey: IMTICVASEJSMDW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 82.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

The IUPAC name of 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine (CID 127040356) is 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine.

What is the SMILES notation for 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

The canonical SMILES for 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine is Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1.

What is the InChIKey of 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

The InChIKey is IMTICVASEJSMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c1-33-22(18-3-5-19(6-4-18)23-31-29-16-36-23)30-32-24(33)37-14-2-11-34-12-13-35-21(15-34)17-7-9-20(10-8-17)25(26,27)28/h3-10,16,21H,2,11-15H2,1H3.

What are the key properties of 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 530.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 127040356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).