6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H17FN4O3S — CID 136940503

IUPAC6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17FN4O3S/c25-17-7-3-1-5-15(17)12-33-24-27-23(30)21-16-6-2-4-8-18(16)26-22(29(21)28-24)14-9-10-19-20(11-14)32-13-31-19/h1-11,22H,12-13H2,(H,27,28,30)
InChIKeyUDZQUYPVBDQQAG-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.63
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940503) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940503
Molecular FormulaC24H17FN4O3S
Molecular Weight460.49 g/mol
Exact Mass460.10
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17FN4O3S/c25-17-7-3-1-5-15(17)12-33-24-27-23(30)21-16-6-2-4-8-18(16)26-22(29(21)28-24)14-9-10-19-20(11-14)32-13-31-19/h1-11,22H,12-13H2,(H,27,28,30)
InChIKeyUDZQUYPVBDQQAG-UHFFFAOYSA-N
XLogP2.63
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940503) is 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is UDZQUYPVBDQQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c25-17-7-3-1-5-15(17)12-33-24-27-23(30)21-16-6-2-4-8-18(16)26-22(29(21)28-24)14-9-10-19-20(11-14)32-13-31-19/h1-11,22H,12-13H2,(H,27,28,30).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 460.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).