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

C12H17F3N4OS — CID 79280659

IUPAC1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-3-4-8-9-10(18(2)17-8)19(11(21)16-9)5-6-20-7-12(13,14)15/h3-7H2,1-2H3,(H,16,21)
InChIKeyTUDGOFFXEYJXDV-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.96
Rot. Bonds6

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

1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79280659) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79280659
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-3-4-8-9-10(18(2)17-8)19(11(21)16-9)5-6-20-7-12(13,14)15/h3-7H2,1-2H3,(H,16,21)
InChIKeyTUDGOFFXEYJXDV-UHFFFAOYSA-N
XLogP2.96
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.96
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79280659) is 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F.
What is the InChIKey of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is TUDGOFFXEYJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-3-4-8-9-10(18(2)17-8)19(11(21)16-9)5-6-20-7-12(13,14)15/h3-7H2,1-2H3,(H,16,21).
What are the key properties of 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 322.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79280659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).