4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile

C26H26F3N5S — CID 145071991

About 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile

4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 145071991) has the molecular formula C26H26F3N5S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
• PubChem CID: 145071991
• Molecular Formula: C26H26F3N5S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.19
• IUPAC Name: 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
• SMILES: Cn1c(SCCCN2CCC3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C26H26F3N5S/c1-33-23(20-5-3-18(16-30)4-6-20)31-32-24(33)35-14-2-12-34-13-11-25(17-34)15-22(25)19-7-9-21(10-8-19)26(27,28)29/h3-10,22H,2,11-15,17H2,1H3/t22-,25?/m1/s1
• InChIKey: ITIATPRLDJMYTO-UFUCKMQHSA-N
• XLogP: 5.73
• TPSA: 57.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?

The IUPAC name of 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile (CID 145071991) is 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?

The canonical SMILES for 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile is Cn1c(SCCCN2CCC3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?

The InChIKey is ITIATPRLDJMYTO-UFUCKMQHSA-N. The full InChI is InChI=1S/C26H26F3N5S/c1-33-23(20-5-3-18(16-30)4-6-20)31-32-24(33)35-14-2-12-34-13-11-25(17-34)15-22(25)19-7-9-21(10-8-19)26(27,28)29/h3-10,22H,2,11-15,17H2,1H3/t22-,25?/m1/s1.

What are the key properties of 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile?

4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 497.59 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 145071991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).