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

C19H17BrN4O2S — CID 136938729

IUPAC6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(OC)c(Br)c2)C(=O)N1
InChIInChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18(25)16-12-6-4-5-7-14(12)21-17(24(16)23-19)11-8-9-15(26-2)13(20)10-11/h4-10,17H,3H2,1-2H3,(H,22,23,25)
InChIKeyYILPXTBVFLLZAU-UHFFFAOYSA-N
MW445.34 g/mol
LogP2.35
Rot. Bonds3

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

6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938729) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938729
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(OC)c(Br)c2)C(=O)N1
InChIInChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18(25)16-12-6-4-5-7-14(12)21-17(24(16)23-19)11-8-9-15(26-2)13(20)10-11/h4-10,17H,3H2,1-2H3,(H,22,23,25)
InChIKeyYILPXTBVFLLZAU-UHFFFAOYSA-N
XLogP2.35
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938729) is 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2ccc(OC)c(Br)c2)C(=O)N1.
What is the InChIKey of 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YILPXTBVFLLZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18(25)16-12-6-4-5-7-14(12)21-17(24(16)23-19)11-8-9-15(26-2)13(20)10-11/h4-10,17H,3H2,1-2H3,(H,22,23,25).
What are the key properties of 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 445.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).