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

C26H27ClF3N5 — CID 15602839

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

3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride (PubChem CID 15602839) has the molecular formula C26H27ClF3N5 and a molecular weight of 501.98 g/mol. Its IUPAC name is 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride
• PubChem CID: 15602839
• Molecular Formula: C26H27ClF3N5
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride
• SMILES: Cl.Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C#N)c1
• InChI: InChI=1S/C26H26F3N5.ClH/c1-33-23(31-32-24(33)19-6-4-5-18(13-19)15-30)7-2-3-12-34-16-22-14-25(22,17-34)20-8-10-21(11-9-20)26(27,28)29;/h4-6,8-11,13,22H,2-3,7,12,14,16-17H2,1H3;1H/t22-,25+;/m0./s1
• InChIKey: WPAPLWXZEJCHLP-RKGTXJDOSA-N
• XLogP: 5.39
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	5.39
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 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride?

The IUPAC name of 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride (CID 15602839) is 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride.

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

The canonical SMILES for 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride is Cl.Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C#N)c1.

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

The InChIKey is WPAPLWXZEJCHLP-RKGTXJDOSA-N. The full InChI is InChI=1S/C26H26F3N5.ClH/c1-33-23(31-32-24(33)19-6-4-5-18(13-19)15-30)7-2-3-12-34-16-22-14-25(22,17-34)20-8-10-21(11-9-20)26(27,28)29;/h4-6,8-11,13,22H,2-3,7,12,14,16-17H2,1H3;1H/t22-,25+;/m0./s1.

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

3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride has a molecular weight of 501.98 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-5-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-1,2,4-triazol-3-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 15602839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).