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

C20H17BrN4O3S — CID 136940805

IUPAC6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C20H17BrN4O3S/c1-2-7-29-20-23-19(26)17-11-5-3-4-6-14(11)22-18(25(17)24-20)12-8-15-16(9-13(12)21)28-10-27-15/h3-6,8-9,18H,2,7,10H2,1H3,(H,23,24,26)
InChIKeyRAEJVVZGQPSJGB-UHFFFAOYSA-N
MW473.35 g/mol
LogP2.46
Rot. Bonds3

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

6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940805) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is 6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-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-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940805
Molecular FormulaC20H17BrN4O3S
Molecular Weight473.35 g/mol
Exact Mass472.02
IUPAC Name6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C20H17BrN4O3S/c1-2-7-29-20-23-19(26)17-11-5-3-4-6-14(11)22-18(25(17)24-20)12-8-15-16(9-13(12)21)28-10-27-15/h3-6,8-9,18H,2,7,10H2,1H3,(H,23,24,26)
InChIKeyRAEJVVZGQPSJGB-UHFFFAOYSA-N
XLogP2.46
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-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-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940805) is 6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-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-propylsulfanyl-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-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2cc3c(cc2Br)OCO3)C(=O)N1.
What is the InChIKey of 6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is RAEJVVZGQPSJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c1-2-7-29-20-23-19(26)17-11-5-3-4-6-14(11)22-18(25(17)24-20)12-8-15-16(9-13(12)21)28-10-27-15/h3-6,8-9,18H,2,7,10H2,1H3,(H,23,24,26).
What are the key properties of 6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 473.35 g/mol, XLogP of 2.46, 3 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-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).