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

C11H15F3N4OS — CID 79305466

IUPAC1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCOCC(F)(F)F)c21
InChIInChI=1S/C11H15F3N4OS/c1-3-18-9-8(7(2)16-18)15-10(20)17(9)4-5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,15,20)
InChIKeyRPQGPFYEHIABHQ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.80
Rot. Bonds5

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

1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305466) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305466
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCOCC(F)(F)F)c21
InChIInChI=1S/C11H15F3N4OS/c1-3-18-9-8(7(2)16-18)15-10(20)17(9)4-5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,15,20)
InChIKeyRPQGPFYEHIABHQ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305466) is 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CCOCC(F)(F)F)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RPQGPFYEHIABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-3-18-9-8(7(2)16-18)15-10(20)17(9)4-5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,15,20).
What are the key properties of 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-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 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).