10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H15Br3N4O3S — CID 136939491

IUPAC10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(OC)c(O)c(Br)c2Br)C(=O)N1
InChIInChI=1S/C19H15Br3N4O3S/c1-3-30-19-24-18(28)15-9-6-8(20)4-5-11(9)23-17(26(15)25-19)10-7-12(29-2)16(27)14(22)13(10)21/h4-7,17,27H,3H2,1-2H3,(H,24,25,28)
InChIKeyUVOCSWPKENYKOU-UHFFFAOYSA-N
MW619.13 g/mol
LogP3.58
Rot. Bonds3

About 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939491) has the molecular formula C19H15Br3N4O3S and a molecular weight of 619.13 g/mol. Its IUPAC name is 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939491
Molecular FormulaC19H15Br3N4O3S
Molecular Weight619.13 g/mol
Exact Mass615.84
IUPAC Name10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(OC)c(O)c(Br)c2Br)C(=O)N1
InChIInChI=1S/C19H15Br3N4O3S/c1-3-30-19-24-18(28)15-9-6-8(20)4-5-11(9)23-17(26(15)25-19)10-7-12(29-2)16(27)14(22)13(10)21/h4-7,17,27H,3H2,1-2H3,(H,24,25,28)
InChIKeyUVOCSWPKENYKOU-UHFFFAOYSA-N
XLogP3.58
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.13
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939491) is 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(OC)c(O)c(Br)c2Br)C(=O)N1.
What is the InChIKey of 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is UVOCSWPKENYKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br3N4O3S/c1-3-30-19-24-18(28)15-9-6-8(20)4-5-11(9)23-17(26(15)25-19)10-7-12(29-2)16(27)14(22)13(10)21/h4-7,17,27H,3H2,1-2H3,(H,24,25,28).
What are the key properties of 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 619.13 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).