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

C8H9F3N4S — CID 79294413

IUPAC1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)F
InChIInChI=1S/C8H9F3N4S/c1-4-5-6(14(2)13-4)15(7(16)12-5)3-8(9,10)11/h3H2,1-2H3,(H,12,16)
InChIKeyGTCMZYDAOMHDNK-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.30
Rot. Bonds1

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

1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294413) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294413
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)F
InChIInChI=1S/C8H9F3N4S/c1-4-5-6(14(2)13-4)15(7(16)12-5)3-8(9,10)11/h3H2,1-2H3,(H,12,16)
InChIKeyGTCMZYDAOMHDNK-UHFFFAOYSA-N
XLogP2.30
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.30
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 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294413) is 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is GTCMZYDAOMHDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-4-5-6(14(2)13-4)15(7(16)12-5)3-8(9,10)11/h3H2,1-2H3,(H,12,16).
What are the key properties of 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 250.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).