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

C9H11F3N4S — CID 79305244

IUPAC1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC(F)(F)F)c21
InChIInChI=1S/C9H11F3N4S/c1-3-16-7-6(5(2)14-16)13-8(17)15(7)4-9(10,11)12/h3-4H2,1-2H3,(H,13,17)
InChIKeyXMXPBERQKGOWCK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.79
Rot. Bonds2

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

1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305244) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305244
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC(F)(F)F)c21
InChIInChI=1S/C9H11F3N4S/c1-3-16-7-6(5(2)14-16)13-8(17)15(7)4-9(10,11)12/h3-4H2,1-2H3,(H,13,17)
InChIKeyXMXPBERQKGOWCK-UHFFFAOYSA-N
XLogP2.79
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305244) is 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CC(F)(F)F)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is XMXPBERQKGOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-3-16-7-6(5(2)14-16)13-8(17)15(7)4-9(10,11)12/h3-4H2,1-2H3,(H,13,17).
What are the key properties of 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 264.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).