(1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

C24H32ClF3N4O — CID 15604263

About (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

(1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 15604263) has the molecular formula C24H32ClF3N4O and a molecular weight of 484.99 g/mol. Its IUPAC name is (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

• Compound Name: (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• PubChem CID: 15604263
• Molecular Formula: C24H32ClF3N4O
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.22
• IUPAC Name: (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• SMILES: Cl.Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1
• InChI: InChI=1S/C24H31F3N4O.ClH/c1-30-21(28-29-22(30)17-9-12-32-13-10-17)4-2-3-11-31-15-20-14-23(20,16-31)18-5-7-19(8-6-18)24(25,26)27;/h5-8,17,20H,2-4,9-16H2,1H3;1H/t20-,23+;/m0./s1
• InChIKey: HVLNKAAQYGLZHN-UULHHVIKSA-N
• XLogP: 4.75
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

The IUPAC name of (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 15604263) is (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

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

The canonical SMILES for (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1.

What is the InChIKey of (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

The InChIKey is HVLNKAAQYGLZHN-UULHHVIKSA-N. The full InChI is InChI=1S/C24H31F3N4O.ClH/c1-30-21(28-29-22(30)17-9-12-32-13-10-17)4-2-3-11-31-15-20-14-23(20,16-31)18-5-7-19(8-6-18)24(25,26)27;/h5-8,17,20H,2-4,9-16H2,1H3;1H/t20-,23+;/m0./s1.

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

(1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 484.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 15604263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).