(1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C22H23F3N6S — CID 11397017

About (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 11397017) has the molecular formula C22H23F3N6S and a molecular weight of 460.53 g/mol. Its IUPAC name is (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 11397017
• Molecular Formula: C22H23F3N6S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.17
• IUPAC Name: (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
• InChI: InChI=1S/C22H23F3N6S/c1-30-19(15-7-8-26-27-12-15)28-29-20(30)32-10-2-9-31-13-18-11-21(18,14-31)16-3-5-17(6-4-16)22(23,24)25/h3-8,12,18H,2,9-11,13-14H2,1H3/t18-,21+/m0/s1
• InChIKey: OTKZOEOQKWTXMD-GHTZIAJQSA-N
• XLogP: 4.05
• TPSA: 59.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.05
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 (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 11397017) is (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1.

What is the InChIKey of (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is OTKZOEOQKWTXMD-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H23F3N6S/c1-30-19(15-7-8-26-27-12-15)28-29-20(30)32-10-2-9-31-13-18-11-21(18,14-31)16-3-5-17(6-4-16)22(23,24)25/h3-8,12,18H,2,9-11,13-14H2,1H3/t18-,21+/m0/s1.

What are the key properties of (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

(1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 460.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 11397017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).