5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole

C12H16ClF3N4S — CID 106432064

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCSC(F)(F)F
InChIInChI=1S/C12H16ClF3N4S/c1-4-8-9-11(19(3)18-8)20(10(17-9)7(2)13)5-6-21-12(14,15)16/h7H,4-6H2,1-3H3
InChIKeyXFVUONFZDKQRRU-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.88
Rot. Bonds5

About 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 106432064) has the molecular formula C12H16ClF3N4S and a molecular weight of 340.80 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
PubChem CID106432064
Molecular FormulaC12H16ClF3N4S
Molecular Weight340.80 g/mol
Exact Mass340.07
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCSC(F)(F)F
InChIInChI=1S/C12H16ClF3N4S/c1-4-8-9-11(19(3)18-8)20(10(17-9)7(2)13)5-6-21-12(14,15)16/h7H,4-6H2,1-3H3
InChIKeyXFVUONFZDKQRRU-UHFFFAOYSA-N
XLogP3.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (CID 106432064) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2CCSC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is XFVUONFZDKQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4S/c1-4-8-9-11(19(3)18-8)20(10(17-9)7(2)13)5-6-21-12(14,15)16/h7H,4-6H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 340.80 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106432064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).