6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H19BrN4O2S — CID 136940145

IUPAC6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc(Br)c(C2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)c1
InChIInChI=1S/C20H19BrN4O2S/c1-3-27-12-9-10-15(21)14(11-12)18-22-16-8-6-5-7-13(16)17-19(26)23-20(28-4-2)24-25(17)18/h5-11,18H,3-4H2,1-2H3,(H,23,24,26)
InChIKeyCMYPZYCCRDRZIP-UHFFFAOYSA-N
MW459.37 g/mol
LogP2.74
Rot. Bonds4

About 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940145) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940145
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC Name6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc(Br)c(C2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)c1
InChIInChI=1S/C20H19BrN4O2S/c1-3-27-12-9-10-15(21)14(11-12)18-22-16-8-6-5-7-13(16)17-19(26)23-20(28-4-2)24-25(17)18/h5-11,18H,3-4H2,1-2H3,(H,23,24,26)
InChIKeyCMYPZYCCRDRZIP-UHFFFAOYSA-N
XLogP2.74
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-Bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939241
6-(2-Bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939259
6-(2-Bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939551
(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235891
(6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235892
(6R)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236689
(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236690
6-(3,5-Dibromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938720
3-Ethylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938728
6-(3-Bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938729
3-Ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938736
3-Ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938750

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940145) is 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc(Br)c(C2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)c1.
What is the InChIKey of 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CMYPZYCCRDRZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c1-3-27-12-9-10-15(21)14(11-12)18-22-16-8-6-5-7-13(16)17-19(26)23-20(28-4-2)24-25(17)18/h5-11,18H,3-4H2,1-2H3,(H,23,24,26).
What are the key properties of 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 459.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).