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

C23H17FN4OS — CID 135810826

IUPAC3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccccc1F
InChIInChI=1S/C23H17FN4OS/c24-18-12-6-4-10-16(18)21-25-19-13-7-5-11-17(19)20-22(29)26-23(27-28(20)21)30-14-15-8-2-1-3-9-15/h1-13,21H,14H2,(H,26,27,29)
InChIKeyLZWGFHDBBNFLBM-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.90
Rot. Bonds3

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

3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 135810826) has the molecular formula C23H17FN4OS and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID135810826
Molecular FormulaC23H17FN4OS
Molecular Weight416.48 g/mol
Exact Mass416.11
IUPAC Name3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccccc1F
InChIInChI=1S/C23H17FN4OS/c24-18-12-6-4-10-16(18)21-25-19-13-7-5-11-17(19)20-22(29)26-23(27-28(20)21)30-14-15-8-2-1-3-9-15/h1-13,21H,14H2,(H,26,27,29)
InChIKeyLZWGFHDBBNFLBM-UHFFFAOYSA-N
XLogP2.90
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 135810826) is 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccccc1F.
What is the InChIKey of 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LZWGFHDBBNFLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS/c24-18-12-6-4-10-16(18)21-25-19-13-7-5-11-17(19)20-22(29)26-23(27-28(20)21)30-14-15-8-2-1-3-9-15/h1-13,21H,14H2,(H,26,27,29).
What are the key properties of 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 416.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(2-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 135810826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).