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

C21H25F3N4S — CID 68636673

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

(1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 68636673) has the molecular formula C21H25F3N4S and a molecular weight of 422.52 g/mol. Its IUPAC name is (1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-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-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 68636673
• Molecular Formula: C21H25F3N4S
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.18
• IUPAC Name: (1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• SMILES: FC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2n[nH]c(CC4CC4)n2)C3)cc1
• InChI: InChI=1S/C21H25F3N4S/c22-21(23,24)16-6-4-15(5-7-16)20-11-17(20)12-28(13-20)8-1-9-29-19-25-18(26-27-19)10-14-2-3-14/h4-7,14,17H,1-3,8-13H2,(H,25,26,27)/t17-,20+/m0/s1
• InChIKey: WNVYQTKINFBYHL-FXAWDEMLSA-N
• XLogP: 4.53
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[5-(cyclopropylmethyl)-1H-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-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 68636673) is (1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-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-[[5-(cyclopropylmethyl)-1H-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-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is FC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2n[nH]c(CC4CC4)n2)C3)cc1.

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

The InChIKey is WNVYQTKINFBYHL-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H25F3N4S/c22-21(23,24)16-6-4-15(5-7-16)20-11-17(20)12-28(13-20)8-1-9-29-19-25-18(26-27-19)10-14-2-3-14/h4-7,14,17H,1-3,8-13H2,(H,25,26,27)/t17-,20+/m0/s1.

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

(1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 422.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 68636673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).