4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione

C10H12F3N7S — CID 64579793

IUPAC4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCn3c(nnc3C(F)(F)F)C2)n[nH]c1=S
InChIInChI=1S/C10H12F3N7S/c1-2-19-8(16-17-9(19)21)18-3-4-20-6(5-18)14-15-7(20)10(11,12)13/h2-5H2,1H3,(H,17,21)
InChIKeyNYRKSNWLPFUEOF-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.59
Rot. Bonds2

About 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 64579793) has the molecular formula C10H12F3N7S and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione
PubChem CID64579793
Molecular FormulaC10H12F3N7S
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCn3c(nnc3C(F)(F)F)C2)n[nH]c1=S
InChIInChI=1S/C10H12F3N7S/c1-2-19-8(16-17-9(19)21)18-3-4-20-6(5-18)14-15-7(20)10(11,12)13/h2-5H2,1H3,(H,17,21)
InChIKeyNYRKSNWLPFUEOF-UHFFFAOYSA-N
XLogP1.59
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione (CID 64579793) is 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione is CCn1c(N2CCn3c(nnc3C(F)(F)F)C2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NYRKSNWLPFUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N7S/c1-2-19-8(16-17-9(19)21)18-3-4-20-6(5-18)14-15-7(20)10(11,12)13/h2-5H2,1H3,(H,17,21).
What are the key properties of 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 319.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).