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

C25H29ClF3N5 — CID 15604140

About (1S,5R)-3-[4-[4-methyl-5-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 15604140) has the molecular formula C25H29ClF3N5 and a molecular weight of 491.99 g/mol. Its IUPAC name is (1S,5R)-3-[4-[4-methyl-5-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• PubChem CID: 15604140
• Molecular Formula: C25H29ClF3N5
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.21
• IUPAC Name: (1S,5R)-3-[4-[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• SMILES: Cc1ncccc1-c1nnc(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C.Cl
• InChI: InChI=1S/C25H28F3N5.ClH/c1-17-21(6-5-12-29-17)23-31-30-22(32(23)2)7-3-4-13-33-15-20-14-24(20,16-33)18-8-10-19(11-9-18)25(26,27)28;/h5-6,8-12,20H,3-4,7,13-16H2,1-2H3;1H/t20-,24+;/m0./s1
• InChIKey: RFCQXMNMNKCIHT-CELUQASASA-N
• XLogP: 5.22
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	5.22
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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 15604140) is (1S,5R)-3-[4-[4-methyl-5-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cc1ncccc1-c1nnc(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C.Cl.

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

The InChIKey is RFCQXMNMNKCIHT-CELUQASASA-N. The full InChI is InChI=1S/C25H28F3N5.ClH/c1-17-21(6-5-12-29-17)23-31-30-22(32(23)2)7-3-4-13-33-15-20-14-24(20,16-33)18-8-10-19(11-9-18)25(26,27)28;/h5-6,8-12,20H,3-4,7,13-16H2,1-2H3;1H/t20-,24+;/m0./s1.

What are the key properties of (1S,5R)-3-[4-[4-methyl-5-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 491.99 g/mol, XLogP of 5.22, 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-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 15604140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).