Basic information
- CAS
4290-98-6- Standard SMILES
S=c1[nH][nH]c2nc3ccccc3n12- InChIKey
BJNKXZQNKYMVMM-UHFFFAOYSA-N- Molecular formula
- C8H6N4S
- Average molar mass
- 190.23 g/mol
- Monoisotopic mass
- 190.03131738
Names & identifiers
- Preferred name
- 1,2-Dihydro-3H-1,2,4-triazolo(4,3-a)benzimidazole-3-thione
- IUPAC
- 2,3-dihydro-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
- English name
- 3H-1,2,4-Triazolo[4,3-a]benzimidazole-3-thione,1,2-dihydro-(9CI)
- Molecular formula
- C8H6N4S
- Molecular weight
- 190.23
Names & synonyms
4290-98-61,2-Dihydro-3H-1,2,4-triazolo(4,3-a)benzimidazole-3-thione1,2-Dihydro-3H-1,2,4-triazolo[4,3-a]benzimidazole-3-thioneRefChem:2159749H-[1,2,4]triazolo[4,3-a]benzimidazole-3-thiol2,3-dihydro-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione3H-1,2,4-Triazolo[4,3-a]benzimidazole-3-thione,1,2-dihydro-(9CI)9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol2,9-dihydro-3H-[1,2,4]triazolo[4,3-a]benzimidazole-3-thione2,4,5,7-tetraazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaene-3-thiolF1704-00742,4,5,7-TETRAAZATRICYCLO[6.4.0.0(2),?]DODECA-1(12),3,5,8,10-PENTAENE-3-THIOL
Show more names
3H-1,2,4-Triazolo[4,3-a]benzimidazole-3-thione, 1,2-dihydro-
SCHEMBL21788710DTXSID00352076BJNKXZQNKYMVMM-UHFFFAOYSA-NSMSSF-0042528BBL012964CCG-25040MFCD03871803SBB043945
Database identifiers
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 74 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 284 °C · 284 °C (decomp)(Solv: ethanol (64-17-5))
- Boiling point
- 350.8 · 350.8±25.0 °C(Predicted)
- Density
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- pka
- 7 · 7+-.0.20(Predicted)
Chemistry & industry
Suppliers5 total
CHEMSTEP[email protected]
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
IFLAB-BB[email protected]
PRINCETON[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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