2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole

C23H26F3N5S2 — CID 54585447

IUPAC2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(C)c(-c2nnc(SCCCN3CCC4(c5ccc(C(F)(F)F)cc5)CC34)n2C)s1
InChIInChI=1S/C23H26F3N5S2/c1-14-19(33-15(2)27-14)20-28-29-21(30(20)3)32-12-4-10-31-11-9-22(13-18(22)31)16-5-7-17(8-6-16)23(24,25)26/h5-8,18H,4,9-13H2,1-3H3
InChIKeyIPRYGZPENCDGPQ-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.47
Rot. Bonds7

About 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole

2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 54585447) has the molecular formula C23H26F3N5S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID54585447
Molecular FormulaC23H26F3N5S2
Molecular Weight493.62 g/mol
Exact Mass493.16
IUPAC Name2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(C)c(-c2nnc(SCCCN3CCC4(c5ccc(C(F)(F)F)cc5)CC34)n2C)s1
InChIInChI=1S/C23H26F3N5S2/c1-14-19(33-15(2)27-14)20-28-29-21(30(20)3)32-12-4-10-31-11-9-22(13-18(22)31)16-5-7-17(8-6-16)23(24,25)26/h5-8,18H,4,9-13H2,1-3H3
InChIKeyIPRYGZPENCDGPQ-UHFFFAOYSA-N
XLogP5.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole with MolForge

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Related Compounds

(1S,5R)-3-(3-{[5-(2,4-Dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}propyl)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11397777
(2R,3S)-5-[3-[[5-(2,6-dimethyl-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304542
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
5-[5-[3-(5-Fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
CID 24758945
CID 121304464
CID 121304464
(2R,3S)-5-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304477
(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304488
CID 121304493
CID 121304493
CID 132156266
CID 132156266
CID 132156331
CID 132156331
US10239870, Example 262
CID 121304496
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 54585447) is 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1nc(C)c(-c2nnc(SCCCN3CCC4(c5ccc(C(F)(F)F)cc5)CC34)n2C)s1.
What is the InChIKey of 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is IPRYGZPENCDGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5S2/c1-14-19(33-15(2)27-14)20-28-29-21(30(20)3)32-12-4-10-31-11-9-22(13-18(22)31)16-5-7-17(8-6-16)23(24,25)26/h5-8,18H,4,9-13H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 493.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-methyl-5-[3-[5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 54585447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).