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

C13H11F3N4S — CID 79277670

IUPAC3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H11F3N4S/c1-3-7-11-12(19(2)18-7)20(13(21)17-11)8-5-4-6(14)9(15)10(8)16/h4-5H,3H2,1-2H3,(H,17,21)
InChIKeyCCGBTCCGROFEFO-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.40
Rot. Bonds2

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

3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79277670) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79277670
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H11F3N4S/c1-3-7-11-12(19(2)18-7)20(13(21)17-11)8-5-4-6(14)9(15)10(8)16/h4-5H,3H2,1-2H3,(H,17,21)
InChIKeyCCGBTCCGROFEFO-UHFFFAOYSA-N
XLogP3.40
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79277670) is 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)c(F)c1F.
What is the InChIKey of 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is CCGBTCCGROFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-3-7-11-12(19(2)18-7)20(13(21)17-11)8-5-4-6(14)9(15)10(8)16/h4-5H,3H2,1-2H3,(H,17,21).
What are the key properties of 3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 312.32 g/mol, XLogP of 3.40, 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-(2,3,4-trifluorophenyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).