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

C9H10F3N7S — CID 64579792

IUPAC4-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCn3c(nnc3C(F)(F)F)C2)n[nH]c1=S
InChIInChI=1S/C9H10F3N7S/c1-17-7(15-16-8(17)20)18-2-3-19-5(4-18)13-14-6(19)9(10,11)12/h2-4H2,1H3,(H,16,20)
InChIKeyQLFHYXSVOFAYBE-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.11
Rot. Bonds1

About 4-methyl-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-methyl-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 64579792) has the molecular formula C9H10F3N7S and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-methyl-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-methyl-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 CID64579792
Molecular FormulaC9H10F3N7S
Molecular Weight305.29 g/mol
Exact Mass305.07
IUPAC Name4-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCn3c(nnc3C(F)(F)F)C2)n[nH]c1=S
InChIInChI=1S/C9H10F3N7S/c1-17-7(15-16-8(17)20)18-2-3-19-5(4-18)13-14-6(19)9(10,11)12/h2-4H2,1H3,(H,16,20)
InChIKeyQLFHYXSVOFAYBE-UHFFFAOYSA-N
XLogP1.11
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.11
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-methyl-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-methyl-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 64579792) is 4-methyl-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-methyl-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-methyl-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 Cn1c(N2CCn3c(nnc3C(F)(F)F)C2)n[nH]c1=S.
What is the InChIKey of 4-methyl-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 QLFHYXSVOFAYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N7S/c1-17-7(15-16-8(17)20)18-2-3-19-5(4-18)13-14-6(19)9(10,11)12/h2-4H2,1H3,(H,16,20).
What are the key properties of 4-methyl-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-methyl-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 305.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 64579792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).