6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H20Br2N4O2S — CID 136938927

IUPAC6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(Br)c2)C(=O)N1
InChIInChI=1S/C21H20Br2N4O2S/c1-2-3-6-9-30-21-25-20(29)17-13-7-4-5-8-16(13)24-19(27(17)26-21)12-10-14(22)18(28)15(23)11-12/h4-5,7-8,10-11,19,28H,2-3,6,9H2,1H3,(H,25,26,29)
InChIKeyANSJTQWTJVVOKP-UHFFFAOYSA-N
MW552.29 g/mol
LogP3.98
Rot. Bonds5

About 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938927) has the molecular formula C21H20Br2N4O2S and a molecular weight of 552.29 g/mol. Its IUPAC name is 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938927
Molecular FormulaC21H20Br2N4O2S
Molecular Weight552.29 g/mol
Exact Mass549.97
IUPAC Name6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(Br)c2)C(=O)N1
InChIInChI=1S/C21H20Br2N4O2S/c1-2-3-6-9-30-21-25-20(29)17-13-7-4-5-8-16(13)24-19(27(17)26-21)12-10-14(22)18(28)15(23)11-12/h4-5,7-8,10-11,19,28H,2-3,6,9H2,1H3,(H,25,26,29)
InChIKeyANSJTQWTJVVOKP-UHFFFAOYSA-N
XLogP3.98
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938927) is 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(Br)c2)C(=O)N1.
What is the InChIKey of 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ANSJTQWTJVVOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N4O2S/c1-2-3-6-9-30-21-25-20(29)17-13-7-4-5-8-16(13)24-19(27(17)26-21)12-10-14(22)18(28)15(23)11-12/h4-5,7-8,10-11,19,28H,2-3,6,9H2,1H3,(H,25,26,29).
What are the key properties of 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 552.29 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dibromo-4-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).