3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C24H26F3N5OS — CID 137256337

About 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 137256337) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• PubChem CID: 137256337
• Molecular Formula: C24H26F3N5OS
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• SMILES: Cn1c(SCCCN2CC[C@]3(CC3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc[nH]c1=O
• InChI: InChI=1S/C24H26F3N5OS/c1-31-20(18-4-2-10-28-21(18)33)29-30-22(31)34-13-3-11-32-12-9-23(15-32)14-19(23)16-5-7-17(8-6-16)24(25,26)27/h2,4-8,10,19H,3,9,11-15H2,1H3,(H,28,33)/t19?,23-/m0/s1
• InChIKey: ZKYFBZLLGWGMBS-BVHINDKJSA-N
• XLogP: 4.55
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
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 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 137256337) is 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Cn1c(SCCCN2CC[C@]3(CC3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc[nH]c1=O.

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

The InChIKey is ZKYFBZLLGWGMBS-BVHINDKJSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c1-31-20(18-4-2-10-28-21(18)33)29-30-22(31)34-13-3-11-32-12-9-23(15-32)14-19(23)16-5-7-17(8-6-16)24(25,26)27/h2,4-8,10,19H,3,9,11-15H2,1H3,(H,28,33)/t19?,23-/m0/s1.

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

3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 489.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-5-[3-[(3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137256337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).