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

C10H13F3N4OS — CID 79297828

IUPAC1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N4OS/c1-6-7-8(16(2)15-6)17(9(19)14-7)3-4-18-5-10(11,12)13/h3-5H2,1-2H3,(H,14,19)
InChIKeyCWZUAMWKFIMGHB-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.32
Rot. Bonds4

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

1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297828) has the molecular formula C10H13F3N4OS and a molecular weight of 294.30 g/mol. Its IUPAC name is 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297828
Molecular FormulaC10H13F3N4OS
Molecular Weight294.30 g/mol
Exact Mass294.08
IUPAC Name1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N4OS/c1-6-7-8(16(2)15-6)17(9(19)14-7)3-4-18-5-10(11,12)13/h3-5H2,1-2H3,(H,14,19)
InChIKeyCWZUAMWKFIMGHB-UHFFFAOYSA-N
XLogP2.32
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297828) is 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CCOCC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is CWZUAMWKFIMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4OS/c1-6-7-8(16(2)15-6)17(9(19)14-7)3-4-18-5-10(11,12)13/h3-5H2,1-2H3,(H,14,19).
What are the key properties of 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 294.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).