8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione

C9H5BrN4S — CID 135401551

IUPAC8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2[nH]c3ccc(Br)cc3c2n[nH]1
InChIInChI=1S/C9H5BrN4S/c10-4-1-2-6-5(3-4)7-8(11-6)12-9(15)14-13-7/h1-3H,(H2,11,12,14,15)
InChIKeyQFJVRRZSQIPAMW-UHFFFAOYSA-N
MW281.14 g/mol
LogP2.93
Rot. Bonds

About 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione

8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 135401551) has the molecular formula C9H5BrN4S and a molecular weight of 281.14 g/mol. Its IUPAC name is 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID135401551
Molecular FormulaC9H5BrN4S
Molecular Weight281.14 g/mol
Exact Mass279.94
IUPAC Name8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2[nH]c3ccc(Br)cc3c2n[nH]1
InChIInChI=1S/C9H5BrN4S/c10-4-1-2-6-5(3-4)7-8(11-6)12-9(15)14-13-7/h1-3H,(H2,11,12,14,15)
InChIKeyQFJVRRZSQIPAMW-UHFFFAOYSA-N
XLogP2.93
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5H-[1,2,4]Triazino[5,6-b]indole-3-thiol
CID 135403808
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
8-fluoro-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 135450723
8-ethyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 135416170
8-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 135419198
8-Bromo-5-methyl-5H-1,2,4-triazino(5,6-B)indole-3(2H)-thione
CID 840996
6-Fluoro-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 136312473
1H-[1,2,4]Triazino[6,5-b]indole-3-thiol
CID 135414053
5-Fluoro-9H-1,3,4,9-tetraaza-fluorene-2-thiol
CID 135408001
8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 677039
6-Bromo-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 136328553

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione (CID 135401551) is 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione is S=c1nc2[nH]c3ccc(Br)cc3c2n[nH]1.
What is the InChIKey of 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is QFJVRRZSQIPAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4S/c10-4-1-2-6-5(3-4)7-8(11-6)12-9(15)14-13-7/h1-3H,(H2,11,12,14,15).
What are the key properties of 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 281.14 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 135401551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).