2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione

C9H6N4S — CID 135414053

IUPAC2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione
SMILESS=c1nc2c(n[nH]1)[nH]c1ccccc12
InChIInChI=1S/C9H6N4S/c14-9-11-7-5-3-1-2-4-6(5)10-8(7)12-13-9/h1-4H,(H,10,12)(H,11,13,14)
InChIKeyMZSGXOVJJSKNAZ-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.17
Rot. Bonds

About 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione

2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione (PubChem CID 135414053) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione.

Molecular Properties

Compound Name2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione
PubChem CID135414053
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Name2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione
SMILESS=c1nc2c(n[nH]1)[nH]c1ccccc12
InChIInChI=1S/C9H6N4S/c14-9-11-7-5-3-1-2-4-6(5)10-8(7)12-13-9/h1-4H,(H,10,12)(H,11,13,14)
InChIKeyMZSGXOVJJSKNAZ-UHFFFAOYSA-N
XLogP2.17
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.17
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
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-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ol
CID 776913
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

Frequently Asked Questions

What is the IUPAC name of 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione?
The IUPAC name of 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione (CID 135414053) is 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione.
What is the SMILES notation for 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione?
The canonical SMILES for 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione is S=c1nc2c(n[nH]1)[nH]c1ccccc12.
What is the InChIKey of 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione?
The InChIKey is MZSGXOVJJSKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c14-9-11-7-5-3-1-2-4-6(5)10-8(7)12-13-9/h1-4H,(H,10,12)(H,11,13,14).
What are the key properties of 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione?
2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione has a molecular weight of 202.24 g/mol, XLogP of 2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dihydro-[1,2,4]triazino[6,5-b]indole-3-thione is sourced from PubChem (CID 135414053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).