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

C18H16N4O3S — CID 136938768

IUPAC6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)ccc1O
InChIInChI=1S/C18H16N4O3S/c1-25-14-9-10(7-8-13(14)23)16-19-12-6-4-3-5-11(12)15-17(24)20-18(26-2)21-22(15)16/h3-9,16,23H,1-2H3,(H,20,21,24)
InChIKeyMVZQJMOKMQQJLA-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.91
Rot. Bonds2

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

6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938768) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938768
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)ccc1O
InChIInChI=1S/C18H16N4O3S/c1-25-14-9-10(7-8-13(14)23)16-19-12-6-4-3-5-11(12)15-17(24)20-18(26-2)21-22(15)16/h3-9,16,23H,1-2H3,(H,20,21,24)
InChIKeyMVZQJMOKMQQJLA-UHFFFAOYSA-N
XLogP0.91
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938768) is 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)ccc1O.
What is the InChIKey of 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is MVZQJMOKMQQJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-14-9-10(7-8-13(14)23)16-19-12-6-4-3-5-11(12)15-17(24)20-18(26-2)21-22(15)16/h3-9,16,23H,1-2H3,(H,20,21,24).
What are the key properties of 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 368.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).