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

C26H30ClF3N4 — CID 15602722

About (1S,5R)-3-[4-(5-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 15602722) has the molecular formula C26H30ClF3N4 and a molecular weight of 491.00 g/mol. Its IUPAC name is (1S,5R)-3-[4-(5-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• PubChem CID: 15602722
• Molecular Formula: C26H30ClF3N4
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.21
• IUPAC Name: (1S,5R)-3-[4-(5-benzyl-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)nnc1Cc1ccccc1
• InChI: InChI=1S/C26H29F3N4.ClH/c1-32-23(30-31-24(32)15-19-7-3-2-4-8-19)9-5-6-14-33-17-22-16-25(22,18-33)20-10-12-21(13-11-20)26(27,28)29;/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3;1H/t22-,25+;/m0./s1
• InChIKey: KUIHYEJTLHVXIL-RKGTXJDOSA-N
• XLogP: 5.44
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	5.44
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-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 15602722) is (1S,5R)-3-[4-(5-benzyl-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-benzyl-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-benzyl-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)nnc1Cc1ccccc1.

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

The InChIKey is KUIHYEJTLHVXIL-RKGTXJDOSA-N. The full InChI is InChI=1S/C26H29F3N4.ClH/c1-32-23(30-31-24(32)15-19-7-3-2-4-8-19)9-5-6-14-33-17-22-16-25(22,18-33)20-10-12-21(13-11-20)26(27,28)29;/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3;1H/t22-,25+;/m0./s1.

What are the key properties of (1S,5R)-3-[4-(5-benzyl-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-benzyl-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 491.00 g/mol, XLogP of 5.44, 8 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-benzyl-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 15602722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).