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

C18H16N4O2S — CID 136938767

IUPAC6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C18H16N4O2S/c1-24-14-10-6-4-8-12(14)16-19-13-9-5-3-7-11(13)15-17(23)20-18(25-2)21-22(15)16/h3-10,16H,1-2H3,(H,20,21,23)
InChIKeyYFUWRFGLECJHIE-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.20
Rot. Bonds2

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

6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938767) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938767
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C18H16N4O2S/c1-24-14-10-6-4-8-12(14)16-19-13-9-5-3-7-11(13)15-17(23)20-18(25-2)21-22(15)16/h3-10,16H,1-2H3,(H,20,21,23)
InChIKeyYFUWRFGLECJHIE-UHFFFAOYSA-N
XLogP1.20
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938767) is 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21.
What is the InChIKey of 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YFUWRFGLECJHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-24-14-10-6-4-8-12(14)16-19-13-9-5-3-7-11(13)15-17(23)20-18(25-2)21-22(15)16/h3-10,16H,1-2H3,(H,20,21,23).
What are the key properties of 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 352.42 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).