4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine

C12H6Cl4N4S — CID 22004629

IUPAC4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2ncnc(Cl)c12
InChIInChI=1S/C12H6Cl4N4S/c1-21-12-8-10(16)17-4-18-11(8)20(19-12)9-6(14)2-5(13)3-7(9)15/h2-4H,1H3
InChIKeyXTXQUQVPJDHNSA-UHFFFAOYSA-N
MW380.09 g/mol
LogP5.15
Rot. Bonds2

About 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine

4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 22004629) has the molecular formula C12H6Cl4N4S and a molecular weight of 380.09 g/mol. Its IUPAC name is 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine
PubChem CID22004629
Molecular FormulaC12H6Cl4N4S
Molecular Weight380.09 g/mol
Exact Mass377.91
IUPAC Name4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2ncnc(Cl)c12
InChIInChI=1S/C12H6Cl4N4S/c1-21-12-8-10(16)17-4-18-11(8)20(19-12)9-6(14)2-5(13)3-7(9)15/h2-4H,1H3
InChIKeyXTXQUQVPJDHNSA-UHFFFAOYSA-N
XLogP5.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.09
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine (CID 22004629) is 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is XTXQUQVPJDHNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4N4S/c1-21-12-8-10(16)17-4-18-11(8)20(19-12)9-6(14)2-5(13)3-7(9)15/h2-4H,1H3.
What are the key properties of 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine?
4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 380.09 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 22004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).