5H-[1,2,4]triazino[5,6-b]indole-3-thiolate

C9H5N4S- — CID 6412479

IUPAC5H-[1,2,4]triazino[5,6-b]indole-3-thiolate
SMILES[S-]c1nnc2c(n1)[nH]c1ccccc12
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)/p-1
InChIKeyRPEJKVRRTJDBSN-UHFFFAOYSA-M
MW201.23 g/mol
LogP1.41
Rot. Bonds

About 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate

5H-[1,2,4]triazino[5,6-b]indole-3-thiolate (PubChem CID 6412479) has the molecular formula C9H5N4S- and a molecular weight of 201.23 g/mol. Its IUPAC name is 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate.

Molecular Properties

Compound Name5H-[1,2,4]triazino[5,6-b]indole-3-thiolate
PubChem CID6412479
Molecular FormulaC9H5N4S-
Molecular Weight201.23 g/mol
Exact Mass201.02
IUPAC Name5H-[1,2,4]triazino[5,6-b]indole-3-thiolate
SMILES[S-]c1nnc2c(n1)[nH]c1ccccc12
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)/p-1
InChIKeyRPEJKVRRTJDBSN-UHFFFAOYSA-M
XLogP1.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate?
The IUPAC name of 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate (CID 6412479) is 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate.
What is the SMILES notation for 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate?
The canonical SMILES for 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate is [S-]c1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate?
The InChIKey is RPEJKVRRTJDBSN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate?
5H-[1,2,4]triazino[5,6-b]indole-3-thiolate has a molecular weight of 201.23 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-[1,2,4]triazino[5,6-b]indole-3-thiolate is sourced from PubChem (CID 6412479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).