6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

C11H8Br2N4S — CID 155808402

IUPAC6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCSc1nnc2c3cc(Br)cc(Br)c3n(C)c2n1
InChIInChI=1S/C11H8Br2N4S/c1-17-9-6(3-5(12)4-7(9)13)8-10(17)14-11(18-2)16-15-8/h3-4H,1-2H3
InChIKeyRNDNIKZXDDYLJE-UHFFFAOYSA-N
MW388.09 g/mol
LogP3.76
Rot. Bonds1

About 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 155808402) has the molecular formula C11H8Br2N4S and a molecular weight of 388.09 g/mol. Its IUPAC name is 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
PubChem CID155808402
Molecular FormulaC11H8Br2N4S
Molecular Weight388.09 g/mol
Exact Mass385.88
IUPAC Name6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCSc1nnc2c3cc(Br)cc(Br)c3n(C)c2n1
InChIInChI=1S/C11H8Br2N4S/c1-17-9-6(3-5(12)4-7(9)13)8-10(17)14-11(18-2)16-15-8/h3-4H,1-2H3
InChIKeyRNDNIKZXDDYLJE-UHFFFAOYSA-N
XLogP3.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole (CID 155808402) is 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole is CSc1nnc2c3cc(Br)cc(Br)c3n(C)c2n1.
What is the InChIKey of 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is RNDNIKZXDDYLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N4S/c1-17-9-6(3-5(12)4-7(9)13)8-10(17)14-11(18-2)16-15-8/h3-4H,1-2H3.
What are the key properties of 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 388.09 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 155808402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).