5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole

C8H12F3N3S2 — CID 90886137

IUPAC5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole
SMILESCSCCc1nc(SCCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H12F3N3S2/c1-15-4-2-6-12-7(14-13-6)16-5-3-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyLEGASPPPMMHVEG-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.75
Rot. Bonds6

About 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole

5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole (PubChem CID 90886137) has the molecular formula C8H12F3N3S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole
PubChem CID90886137
Molecular FormulaC8H12F3N3S2
Molecular Weight271.33 g/mol
Exact Mass271.04
IUPAC Name5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole
SMILESCSCCc1nc(SCCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H12F3N3S2/c1-15-4-2-6-12-7(14-13-6)16-5-3-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyLEGASPPPMMHVEG-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole (CID 90886137) is 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole is CSCCc1nc(SCCC(F)(F)F)n[nH]1.
What is the InChIKey of 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is LEGASPPPMMHVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S2/c1-15-4-2-6-12-7(14-13-6)16-5-3-8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole?
5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 271.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethyl)-3-(3,3,3-trifluoropropylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 90886137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).