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

C10H7BrN4S — CID 840996

IUPAC8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCn1c2ccc(Br)cc2c2n[nH]c(=S)nc21
InChIInChI=1S/C10H7BrN4S/c1-15-7-3-2-5(11)4-6(7)8-9(15)12-10(16)14-13-8/h2-4H,1H3,(H,12,14,16)
InChIKeyGYYYEIYZUFTNDW-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.94
Rot. Bonds

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

8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 840996) has the molecular formula C10H7BrN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID840996
Molecular FormulaC10H7BrN4S
Molecular Weight295.17 g/mol
Exact Mass293.96
IUPAC Name8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCn1c2ccc(Br)cc2c2n[nH]c(=S)nc21
InChIInChI=1S/C10H7BrN4S/c1-15-7-3-2-5(11)4-6(7)8-9(15)12-10(16)14-13-8/h2-4H,1H3,(H,12,14,16)
InChIKeyGYYYEIYZUFTNDW-UHFFFAOYSA-N
XLogP2.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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-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
8-fluoro-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 943974

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 840996) is 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is Cn1c2ccc(Br)cc2c2n[nH]c(=S)nc21.
What is the InChIKey of 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is GYYYEIYZUFTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S/c1-15-7-3-2-5(11)4-6(7)8-9(15)12-10(16)14-13-8/h2-4H,1H3,(H,12,14,16).
What are the key properties of 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 295.17 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 840996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).