(2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C23H25F3N6S — CID 121315329

IUPAC(2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnn1
InChIInChI=1S/C23H25F3N6S/c1-31-20(19-4-2-10-27-28-19)29-30-21(31)33-13-3-11-32-12-9-22(15-32)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,10,18H,3,9,11-15H2,1H3/t18-,22-/m0/s1
InChIKeyUSSJQLOQXQBGTM-AVRDEDQJSA-N
MW474.56 g/mol
LogP4.65
Rot. Bonds7

About (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121315329) has the molecular formula C23H25F3N6S and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID121315329
Molecular FormulaC23H25F3N6S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name(2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnn1
InChIInChI=1S/C23H25F3N6S/c1-31-20(19-4-2-10-27-28-19)29-30-21(31)33-13-3-11-32-12-9-22(15-32)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,10,18H,3,9,11-15H2,1H3/t18-,22-/m0/s1
InChIKeyUSSJQLOQXQBGTM-AVRDEDQJSA-N
XLogP4.65
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane with MolForge

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Related Compounds

CID 11260032
CID 11260032
(1S,5R)-3-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol-3-yl]-thio}propyl)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11397017
(1S,5R)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11477018
(1S,5R)-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11751828
CID 121304499
CID 121304499
(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
CID 121304705
CID 121304705
CID 121315244
CID 121315244
(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
CID 121304430
CID 121304449
CID 121304449
CID 121304464
CID 121304464
CID 121304474
CID 121304474

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121315329) is (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnn1.
What is the InChIKey of (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is USSJQLOQXQBGTM-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H25F3N6S/c1-31-20(19-4-2-10-27-28-19)29-30-21(31)33-13-3-11-32-12-9-22(15-32)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,10,18H,3,9,11-15H2,1H3/t18-,22-/m0/s1.
What are the key properties of (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 474.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121315329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).