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

C20H19BrN4O3S — CID 136940539

IUPAC10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)ccc1OC
InChIInChI=1S/C20H19BrN4O3S/c1-4-28-16-9-11(5-8-15(16)27-2)18-22-14-7-6-12(21)10-13(14)17-19(26)23-20(29-3)24-25(17)18/h5-10,18H,4H2,1-3H3,(H,23,24,26)
InChIKeyFPEFVNLLMWXOMK-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.36
Rot. Bonds4

About 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940539) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940539
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)ccc1OC
InChIInChI=1S/C20H19BrN4O3S/c1-4-28-16-9-11(5-8-15(16)27-2)18-22-14-7-6-12(21)10-13(14)17-19(26)23-20(29-3)24-25(17)18/h5-10,18H,4H2,1-3H3,(H,23,24,26)
InChIKeyFPEFVNLLMWXOMK-UHFFFAOYSA-N
XLogP2.36
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940539) is 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1cc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)ccc1OC.
What is the InChIKey of 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FPEFVNLLMWXOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-4-28-16-9-11(5-8-15(16)27-2)18-22-14-7-6-12(21)10-13(14)17-19(26)23-20(29-3)24-25(17)18/h5-10,18H,4H2,1-3H3,(H,23,24,26).
What are the key properties of 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 475.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).