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

C12H17F3N4S — CID 115520828

IUPAC1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCCC(F)(F)F
InChIInChI=1S/C12H17F3N4S/c1-3-5-8-9-10(18(2)17-8)19(11(20)16-9)7-4-6-12(13,14)15/h3-7H2,1-2H3,(H,16,20)
InChIKeyFOTMUFQKDKVIST-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.73
Rot. Bonds5

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

1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 115520828) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID115520828
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCCC(F)(F)F
InChIInChI=1S/C12H17F3N4S/c1-3-5-8-9-10(18(2)17-8)19(11(20)16-9)7-4-6-12(13,14)15/h3-7H2,1-2H3,(H,16,20)
InChIKeyFOTMUFQKDKVIST-UHFFFAOYSA-N
XLogP3.73
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.73
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-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 115520828) is 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CCCC(F)(F)F.
What is the InChIKey of 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is FOTMUFQKDKVIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-3-5-8-9-10(18(2)17-8)19(11(20)16-9)7-4-6-12(13,14)15/h3-7H2,1-2H3,(H,16,20).
What are the key properties of 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 306.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-(4,4,4-trifluorobutyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 115520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).