2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile

C27H28F3N5S — CID 121304677

IUPAC2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(CC#N)cc1
InChIInChI=1S/C27H28F3N5S/c1-34-24(21-5-3-19(4-6-21)11-13-31)32-33-25(34)36-16-2-14-35-15-12-26(18-35)17-23(26)20-7-9-22(10-8-20)27(28,29)30/h3-10,23H,2,11-12,14-18H2,1H3/t23-,26+/m1/s1
InChIKeyVUGZGZOSCLESTN-BVAGGSTKSA-N
MW511.62 g/mol
LogP5.93
Rot. Bonds8

About 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile

2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile (PubChem CID 121304677) has the molecular formula C27H28F3N5S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile
PubChem CID121304677
Molecular FormulaC27H28F3N5S
Molecular Weight511.62 g/mol
Exact Mass511.20
IUPAC Name2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(CC#N)cc1
InChIInChI=1S/C27H28F3N5S/c1-34-24(21-5-3-19(4-6-21)11-13-31)32-33-25(34)36-16-2-14-35-15-12-26(18-35)17-23(26)20-7-9-22(10-8-20)27(28,29)30/h3-10,23H,2,11-12,14-18H2,1H3/t23-,26+/m1/s1
InChIKeyVUGZGZOSCLESTN-BVAGGSTKSA-N
XLogP5.93
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile with MolForge

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Related Compounds

CID 121304408
CID 121304408
CID 121304414
CID 121304414
CID 121304426
CID 121304426
CID 121304437
CID 121304437
CID 121304510
CID 121304510
4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 121304744
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 44626744
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
5-[4''-(3-Butyl-5-isobutylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9981071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile (CID 121304677) is 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile?
The InChIKey is VUGZGZOSCLESTN-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H28F3N5S/c1-34-24(21-5-3-19(4-6-21)11-13-31)32-33-25(34)36-16-2-14-35-15-12-26(18-35)17-23(26)20-7-9-22(10-8-20)27(28,29)30/h3-10,23H,2,11-12,14-18H2,1H3/t23-,26+/m1/s1.
What are the key properties of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile?
2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile has a molecular weight of 511.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetonitrile is sourced from PubChem (CID 121304677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).