4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole

C12H12F6N6S2 — CID 60608788

IUPAC4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole
SMILESFC(F)(F)Cn1cnnc1SC/C=C/CSc1nncn1CC(F)(F)F
InChIInChI=1S/C12H12F6N6S2/c13-11(14,15)5-23-7-19-21-9(23)25-3-1-2-4-26-10-22-20-8-24(10)6-12(16,17)18/h1-2,7-8H,3-6H2/b2-1+
InChIKeyDGGTZJWCSMNBQG-OWOJBTEDSA-N
MW418.39 g/mol
LogP3.43
Rot. Bonds8

About 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole

4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole (PubChem CID 60608788) has the molecular formula C12H12F6N6S2 and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole
PubChem CID60608788
Molecular FormulaC12H12F6N6S2
Molecular Weight418.39 g/mol
Exact Mass418.05
IUPAC Name4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole
SMILESFC(F)(F)Cn1cnnc1SC/C=C/CSc1nncn1CC(F)(F)F
InChIInChI=1S/C12H12F6N6S2/c13-11(14,15)5-23-7-19-21-9(23)25-3-1-2-4-26-10-22-20-8-24(10)6-12(16,17)18/h1-2,7-8H,3-6H2/b2-1+
InChIKeyDGGTZJWCSMNBQG-OWOJBTEDSA-N
XLogP3.43
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole (CID 60608788) is 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole is FC(F)(F)Cn1cnnc1SC/C=C/CSc1nncn1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole?
The InChIKey is DGGTZJWCSMNBQG-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12F6N6S2/c13-11(14,15)5-23-7-19-21-9(23)25-3-1-2-4-26-10-22-20-8-24(10)6-12(16,17)18/h1-2,7-8H,3-6H2/b2-1+.
What are the key properties of 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole?
4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole has a molecular weight of 418.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-3-[(E)-4-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 60608788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).