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

C9H11F3N4S — CID 79302922

IUPAC3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)F
InChIInChI=1S/C9H11F3N4S/c1-3-5-6-7(15(2)14-5)16(8(17)13-6)4-9(10,11)12/h3-4H2,1-2H3,(H,13,17)
InChIKeyNSXANCBAMOHNTO-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.56
Rot. Bonds2

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

3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302922) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302922
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)F
InChIInChI=1S/C9H11F3N4S/c1-3-5-6-7(15(2)14-5)16(8(17)13-6)4-9(10,11)12/h3-4H2,1-2H3,(H,13,17)
InChIKeyNSXANCBAMOHNTO-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302922) is 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)F.
What is the InChIKey of 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is NSXANCBAMOHNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-3-5-6-7(15(2)14-5)16(8(17)13-6)4-9(10,11)12/h3-4H2,1-2H3,(H,13,17).
What are the key properties of 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-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 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).