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

C12H9BrN4S — CID 677039

IUPAC8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESC=CCn1c2ccc(Br)cc2c2n[nH]c(=S)nc21
InChIInChI=1S/C12H9BrN4S/c1-2-5-17-9-4-3-7(13)6-8(9)10-11(17)14-12(18)16-15-10/h2-4,6H,1,5H2,(H,14,16,18)
InChIKeySUPTXUZPGLMYRL-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.59
Rot. Bonds2

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

8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 677039) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID677039
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESC=CCn1c2ccc(Br)cc2c2n[nH]c(=S)nc21
InChIInChI=1S/C12H9BrN4S/c1-2-5-17-9-4-3-7(13)6-8(9)10-11(17)14-12(18)16-15-10/h2-4,6H,1,5H2,(H,14,16,18)
InChIKeySUPTXUZPGLMYRL-UHFFFAOYSA-N
XLogP3.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione with MolForge

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

Launch Full Analysis

Related Compounds

5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5-ethyl-8-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 718205
5H-[1,2,4]Triazino[5,6-b]indole-3-thiol
CID 135403808
8-Fluoro-5-phenethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941673
8-Bromo-2,3-dihydro-5H-AS-triazino(5,6-B)indole-3-thione
CID 135401551
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
2,5-Dihydro-5-(2-phenylethyl)-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 700555
9-(2-Diethylamino-ethyl)-9H-1,3,4,9-tetraaza-fluorene-2-thiol
CID 937851
8-Methyl-5-propyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941411
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131
5-benzyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 695347
2,5-Dihydro-5-propyl-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 694569

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 677039) is 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is C=CCn1c2ccc(Br)cc2c2n[nH]c(=S)nc21.
What is the InChIKey of 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is SUPTXUZPGLMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c1-2-5-17-9-4-3-7(13)6-8(9)10-11(17)14-12(18)16-15-10/h2-4,6H,1,5H2,(H,14,16,18).
What are the key properties of 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 321.20 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 677039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).