6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H15Cl2FN4OS — CID 136939482

IUPAC6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2Cl)=NN2C1=c1ccccc1=NC2c1c(F)cccc1Cl
InChIInChI=1S/C23H15Cl2FN4OS/c24-15-8-3-1-6-13(15)12-32-23-28-22(31)20-14-7-2-4-11-18(14)27-21(30(20)29-23)19-16(25)9-5-10-17(19)26/h1-11,21H,12H2,(H,28,29,31)
InChIKeyLWGACGZRGYHFMO-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.21
Rot. Bonds3

About 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939482) has the molecular formula C23H15Cl2FN4OS and a molecular weight of 485.37 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939482
Molecular FormulaC23H15Cl2FN4OS
Molecular Weight485.37 g/mol
Exact Mass484.03
IUPAC Name6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2Cl)=NN2C1=c1ccccc1=NC2c1c(F)cccc1Cl
InChIInChI=1S/C23H15Cl2FN4OS/c24-15-8-3-1-6-13(15)12-32-23-28-22(31)20-14-7-2-4-11-18(14)27-21(30(20)29-23)19-16(25)9-5-10-17(19)26/h1-11,21H,12H2,(H,28,29,31)
InChIKeyLWGACGZRGYHFMO-UHFFFAOYSA-N
XLogP4.21
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939482) is 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2Cl)=NN2C1=c1ccccc1=NC2c1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LWGACGZRGYHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4OS/c24-15-8-3-1-6-13(15)12-32-23-28-22(31)20-14-7-2-4-11-18(14)27-21(30(20)29-23)19-16(25)9-5-10-17(19)26/h1-11,21H,12H2,(H,28,29,31).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 485.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).