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

C17H13FN4OS — CID 136939230

IUPAC6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C17H13FN4OS/c1-24-17-20-16(23)14-12-7-2-3-8-13(12)19-15(22(14)21-17)10-5-4-6-11(18)9-10/h2-9,15H,1H3,(H,20,21,23)
InChIKeyAYWWHWADIZTCNQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.33
Rot. Bonds1

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

6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939230) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939230
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C17H13FN4OS/c1-24-17-20-16(23)14-12-7-2-3-8-13(12)19-15(22(14)21-17)10-5-4-6-11(18)9-10/h2-9,15H,1H3,(H,20,21,23)
InChIKeyAYWWHWADIZTCNQ-UHFFFAOYSA-N
XLogP1.33
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939230) is 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2cccc(F)c2)C(=O)N1.
What is the InChIKey of 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is AYWWHWADIZTCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-24-17-20-16(23)14-12-7-2-3-8-13(12)19-15(22(14)21-17)10-5-4-6-11(18)9-10/h2-9,15H,1H3,(H,20,21,23).
What are the key properties of 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 340.38 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).