10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C13H13BrN4OS — CID 136938907

IUPAC10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2C)C(=O)N1
InChIInChI=1S/C13H13BrN4OS/c1-3-20-13-16-12(19)11-9-6-8(14)4-5-10(9)15-7(2)18(11)17-13/h4-7H,3H2,1-2H3,(H,16,17,19)
InChIKeyJBSNAKKJSYVLLN-UHFFFAOYSA-N
MW353.25 g/mol
LogP0.99
Rot. Bonds1

About 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938907) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938907
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2C)C(=O)N1
InChIInChI=1S/C13H13BrN4OS/c1-3-20-13-16-12(19)11-9-6-8(14)4-5-10(9)15-7(2)18(11)17-13/h4-7H,3H2,1-2H3,(H,16,17,19)
InChIKeyJBSNAKKJSYVLLN-UHFFFAOYSA-N
XLogP0.99
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938907) is 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3cc(Br)ccc3=NC2C)C(=O)N1.
What is the InChIKey of 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JBSNAKKJSYVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-3-20-13-16-12(19)11-9-6-8(14)4-5-10(9)15-7(2)18(11)17-13/h4-7H,3H2,1-2H3,(H,16,17,19).
What are the key properties of 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 353.25 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).