6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride

C29H32ClF3N5S+ — CID 159018166

IUPAC6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride
SMILESCc1ccc2cc(-c3nn(C)c(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)[n+]3C)ccc2n1.Cl
InChIInChI=1S/C29H31F3N5S.ClH/c1-19-5-6-20-15-21(7-12-25(20)33-19)26-34-36(3)27(35(26)2)38-14-4-13-37-17-24-16-28(24,18-37)22-8-10-23(11-9-22)29(30,31)32;/h5-12,15,24H,4,13-14,16-18H2,1-3H3;1H/q+1;/t24-,28+;/m0./s1
InChIKeyFODIFKCIGHCJJN-MBQJEQDMSA-N
MW575.12 g/mol
LogP5.96
Rot. Bonds7

About 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride

6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride (PubChem CID 159018166) has the molecular formula C29H32ClF3N5S+ and a molecular weight of 575.12 g/mol. Its IUPAC name is 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride.

Molecular Properties

Compound Name6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride
PubChem CID159018166
Molecular FormulaC29H32ClF3N5S+
Molecular Weight575.12 g/mol
Exact Mass574.20
IUPAC Name6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride
SMILESCc1ccc2cc(-c3nn(C)c(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)[n+]3C)ccc2n1.Cl
InChIInChI=1S/C29H31F3N5S.ClH/c1-19-5-6-20-15-21(7-12-25(20)33-19)26-34-36(3)27(35(26)2)38-14-4-13-37-17-24-16-28(24,18-37)22-8-10-23(11-9-22)29(30,31)32;/h5-12,15,24H,4,13-14,16-18H2,1-3H3;1H/q+1;/t24-,28+;/m0./s1
InChIKeyFODIFKCIGHCJJN-MBQJEQDMSA-N
XLogP5.96
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.12
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride?
The IUPAC name of 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride (CID 159018166) is 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride.
What is the SMILES notation for 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride?
The canonical SMILES for 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride is Cc1ccc2cc(-c3nn(C)c(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)[n+]3C)ccc2n1.Cl.
What is the InChIKey of 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride?
The InChIKey is FODIFKCIGHCJJN-MBQJEQDMSA-N. The full InChI is InChI=1S/C29H31F3N5S.ClH/c1-19-5-6-20-15-21(7-12-25(20)33-19)26-34-36(3)27(35(26)2)38-14-4-13-37-17-24-16-28(24,18-37)22-8-10-23(11-9-22)29(30,31)32;/h5-12,15,24H,4,13-14,16-18H2,1-3H3;1H/q+1;/t24-,28+;/m0./s1.
What are the key properties of 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride?
6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride has a molecular weight of 575.12 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,4-dimethyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-4-ium-3-yl]-2-methylquinoline;hydrochloride is sourced from PubChem (CID 159018166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).