6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H19BrN4O3S — CID 136939741

IUPAC6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C21H19BrN4O3S/c1-2-3-8-30-21-24-20(27)18-12-6-4-5-7-15(12)23-19(26(18)25-21)13-9-16-17(10-14(13)22)29-11-28-16/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,24,25,27)
InChIKeySOINKGXYYSHPSE-UHFFFAOYSA-N
MW487.38 g/mol
LogP2.85
Rot. Bonds4

About 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939741) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939741
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C21H19BrN4O3S/c1-2-3-8-30-21-24-20(27)18-12-6-4-5-7-15(12)23-19(26(18)25-21)13-9-16-17(10-14(13)22)29-11-28-16/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,24,25,27)
InChIKeySOINKGXYYSHPSE-UHFFFAOYSA-N
XLogP2.85
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939741) is 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=NC2c2cc3c(cc2Br)OCO3)C(=O)N1.
What is the InChIKey of 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SOINKGXYYSHPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-2-3-8-30-21-24-20(27)18-12-6-4-5-7-15(12)23-19(26(18)25-21)13-9-16-17(10-14(13)22)29-11-28-16/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,24,25,27).
What are the key properties of 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 487.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).