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

C23H30ClF3N4S — CID 68614812

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

(1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 68614812) has the molecular formula C23H30ClF3N4S and a molecular weight of 487.04 g/mol. Its IUPAC name is (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

• Compound Name: (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• PubChem CID: 68614812
• Molecular Formula: C23H30ClF3N4S
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.18
• IUPAC Name: (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• SMILES: Cl.Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCC1
• InChI: InChI=1S/C23H29F3N4S.ClH/c1-29-20(16-5-2-3-6-16)27-28-21(29)31-12-4-11-30-14-19-13-22(19,15-30)17-7-9-18(10-8-17)23(24,25)26;/h7-10,16,19H,2-6,11-15H2,1H3;1H/t19-,22+;/m0./s1
• InChIKey: LTXPRNDZGPKFAP-MGBOEYOKSA-N
• XLogP: 5.67
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	5.67
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-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

The IUPAC name of (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 68614812) is (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

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

The canonical SMILES for (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCC1.

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

The InChIKey is LTXPRNDZGPKFAP-MGBOEYOKSA-N. The full InChI is InChI=1S/C23H29F3N4S.ClH/c1-29-20(16-5-2-3-6-16)27-28-21(29)31-12-4-11-30-14-19-13-22(19,15-30)17-7-9-18(10-8-17)23(24,25)26;/h7-10,16,19H,2-6,11-15H2,1H3;1H/t19-,22+;/m0./s1.

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

(1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 487.04 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 68614812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).