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

C12H16ClF3N4S — CID 106431932

IUPAC5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(CCSC(F)(F)F)c21
InChIInChI=1S/C12H16ClF3N4S/c1-3-20-11-10(8(2)18-20)17-9(4-5-13)19(11)6-7-21-12(14,15)16/h3-7H2,1-2H3
InChIKeyUJGMQMQOHBTUAJ-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.60
Rot. Bonds6

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

5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 106431932) has the molecular formula C12H16ClF3N4S and a molecular weight of 340.80 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
PubChem CID106431932
Molecular FormulaC12H16ClF3N4S
Molecular Weight340.80 g/mol
Exact Mass340.07
IUPAC Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(CCSC(F)(F)F)c21
InChIInChI=1S/C12H16ClF3N4S/c1-3-20-11-10(8(2)18-20)17-9(4-5-13)19(11)6-7-21-12(14,15)16/h3-7H2,1-2H3
InChIKeyUJGMQMQOHBTUAJ-UHFFFAOYSA-N
XLogP3.60
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.60
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-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (CID 106431932) is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCCl)n(CCSC(F)(F)F)c21.
What is the InChIKey of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is UJGMQMQOHBTUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4S/c1-3-20-11-10(8(2)18-20)17-9(4-5-13)19(11)6-7-21-12(14,15)16/h3-7H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 340.80 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106431932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).