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

C18H16N4OS — CID 136940852

IUPAC6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(C)cc2)C(=O)N1
InChIInChI=1S/C18H16N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23)20-18(24-2)21-22(15)16/h3-10,16H,1-2H3,(H,20,21,23)
InChIKeyWDXAYJXPDOVMKI-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.50
Rot. Bonds1

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

6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940852) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940852
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(C)cc2)C(=O)N1
InChIInChI=1S/C18H16N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23)20-18(24-2)21-22(15)16/h3-10,16H,1-2H3,(H,20,21,23)
InChIKeyWDXAYJXPDOVMKI-UHFFFAOYSA-N
XLogP1.50
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940852) is 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2ccc(C)cc2)C(=O)N1.
What is the InChIKey of 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WDXAYJXPDOVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15-17(23)20-18(24-2)21-22(15)16/h3-10,16H,1-2H3,(H,20,21,23).
What are the key properties of 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 336.42 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).