3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione

C11H15F3N4OS — CID 79299762

IUPAC3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N4OS/c1-3-7-8-9(17(2)16-7)18(10(20)15-8)4-5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,15,20)
InChIKeyISXZYINAYBXHQH-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.57
Rot. Bonds5

About 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione

3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299762) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299762
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N4OS/c1-3-7-8-9(17(2)16-7)18(10(20)15-8)4-5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,15,20)
InChIKeyISXZYINAYBXHQH-UHFFFAOYSA-N
XLogP2.57
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299762) is 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F.
What is the InChIKey of 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ISXZYINAYBXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-3-7-8-9(17(2)16-7)18(10(20)15-8)4-5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,15,20).
What are the key properties of 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 308.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).