4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride

About 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride

4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride (PubChem CID 142684530) has the molecular formula C21H24ClF3N6OS and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name	4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
PubChem CID	142684530
Molecular Formula	C21H24ClF3N6OS
Molecular Weight	500.98 g/mol
Exact Mass	500.14
IUPAC Name	4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
SMILES	Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)nc3)C2)n1C.Cl
InChI	InChI=1S/C21H23F3N6OS.ClH/c1-13-17(31-12-26-13)18-27-28-19(29(18)2)32-7-3-6-30-10-15-8-20(15,11-30)14-4-5-16(25-9-14)21(22,23)24;/h4-5,9,12,15H,3,6-8,10-11H2,1-2H3;1H
InChIKey	HXRLUTHXNLLIKZ-UHFFFAOYSA-N
XLogP	4.37
TPSA	72.87 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?

The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride (CID 142684530) is 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride.

What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?

The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride is Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)nc3)C2)n1C.Cl.

What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?

The InChIKey is HXRLUTHXNLLIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS.ClH/c1-13-17(31-12-26-13)18-27-28-19(29(18)2)32-7-3-6-30-10-15-8-20(15,11-30)14-4-5-16(25-9-14)21(22,23)24;/h4-5,9,12,15H,3,6-8,10-11H2,1-2H3;1H.

What are the key properties of 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?

4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride has a molecular weight of 500.98 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-methyl-5-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride is sourced from PubChem (CID 142684530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).