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

C9H6N4S — CID 135403808

IUPAC2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2[nH]c3ccccc3c2n[nH]1
InChIInChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14)
InChIKeyRPEJKVRRTJDBSN-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.17
Rot. Bonds

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

2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 135403808) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID135403808
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Name2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2[nH]c3ccccc3c2n[nH]1
InChIInChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14)
InChIKeyRPEJKVRRTJDBSN-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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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione (CID 135403808) is 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione is S=c1nc2[nH]c3ccccc3c2n[nH]1.
What is the InChIKey of 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is RPEJKVRRTJDBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14).
What are the key properties of 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione?
2,5-dihydro-[1,2,4]triazino[5,6-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 2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 135403808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).