8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole

C17H12Br2N4S — CID 6407295

IUPAC8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccc(Br)cc2c2nnc(SCc3ccc(Br)cc3)nc21
InChIInChI=1S/C17H12Br2N4S/c1-23-14-7-6-12(19)8-13(14)15-16(23)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyJIPHOLTZPRUCRL-UHFFFAOYSA-N
MW464.19 g/mol
LogP5.33
Rot. Bonds3

About 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole

8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 6407295) has the molecular formula C17H12Br2N4S and a molecular weight of 464.19 g/mol. Its IUPAC name is 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
PubChem CID6407295
Molecular FormulaC17H12Br2N4S
Molecular Weight464.19 g/mol
Exact Mass461.91
IUPAC Name8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccc(Br)cc2c2nnc(SCc3ccc(Br)cc3)nc21
InChIInChI=1S/C17H12Br2N4S/c1-23-14-7-6-12(19)8-13(14)15-16(23)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyJIPHOLTZPRUCRL-UHFFFAOYSA-N
XLogP5.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.19
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole (CID 6407295) is 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole is Cn1c2ccc(Br)cc2c2nnc(SCc3ccc(Br)cc3)nc21.
What is the InChIKey of 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is JIPHOLTZPRUCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N4S/c1-23-14-7-6-12(19)8-13(14)15-16(23)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 464.19 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6407295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).