6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H18N4O4S — CID 136938714

IUPAC6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc(OC)c1O
InChIInChI=1S/C19H18N4O4S/c1-26-13-8-10(9-14(27-2)16(13)24)17-20-12-7-5-4-6-11(12)15-18(25)21-19(28-3)22-23(15)17/h4-9,17,24H,1-3H3,(H,21,22,25)
InChIKeyFRMWBVUKLLGDNR-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.92
Rot. Bonds3

About 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938714) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938714
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc(OC)c1O
InChIInChI=1S/C19H18N4O4S/c1-26-13-8-10(9-14(27-2)16(13)24)17-20-12-7-5-4-6-11(12)15-18(25)21-19(28-3)22-23(15)17/h4-9,17,24H,1-3H3,(H,21,22,25)
InChIKeyFRMWBVUKLLGDNR-UHFFFAOYSA-N
XLogP0.92
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938714) is 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc(OC)c1O.
What is the InChIKey of 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FRMWBVUKLLGDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-26-13-8-10(9-14(27-2)16(13)24)17-20-12-7-5-4-6-11(12)15-18(25)21-19(28-3)22-23(15)17/h4-9,17,24H,1-3H3,(H,21,22,25).
What are the key properties of 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 398.44 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).