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

C23H32ClF3N4 — CID 15602724

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

(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 15602724) has the molecular formula C23H32ClF3N4 and a molecular weight of 456.98 g/mol. Its IUPAC name is (1S,5R)-3-[4-(5-tert-butyl-4-methyl-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-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• PubChem CID: 15602724
• Molecular Formula: C23H32ClF3N4
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.23
• IUPAC Name: (1S,5R)-3-[4-(5-tert-butyl-4-methyl-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)nnc1C(C)(C)C
• InChI: InChI=1S/C23H31F3N4.ClH/c1-21(2,3)20-28-27-19(29(20)4)7-5-6-12-30-14-18-13-22(18,15-30)16-8-10-17(11-9-16)23(24,25)26;/h8-11,18H,5-7,12-15H2,1-4H3;1H/t18-,22+;/m0./s1
• InChIKey: SGZRJKORDMNTPZ-VNJAQMQMSA-N
• XLogP: 5.15
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
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-[4-(5-tert-butyl-4-methyl-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-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 15602724) is (1S,5R)-3-[4-(5-tert-butyl-4-methyl-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-(5-tert-butyl-4-methyl-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-(5-tert-butyl-4-methyl-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)nnc1C(C)(C)C.

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

The InChIKey is SGZRJKORDMNTPZ-VNJAQMQMSA-N. The full InChI is InChI=1S/C23H31F3N4.ClH/c1-21(2,3)20-28-27-19(29(20)4)7-5-6-12-30-14-18-13-22(18,15-30)16-8-10-17(11-9-16)23(24,25)26;/h8-11,18H,5-7,12-15H2,1-4H3;1H/t18-,22+;/m0./s1.

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

(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 456.98 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 15602724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).