Basic information
- CAS
947030-45-7- Standard SMILES
S=c1[nH]nc(-c2cccnc2)n1CCCn1ccnc1- InChIKey
RUXMEIZFJGZVQY-UHFFFAOYSA-N- Molecular formula
- C13H14N6S
- Average molar mass
- 286.36 g/mol
- Monoisotopic mass
- 286.10006565
Names & identifiers
- Preferred name
- 4-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl hydrosulfide
- IUPAC
- 4-(3-imidazol-1-ylpropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
- English name
- 4-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl hydrosulfide
- Molecular formula
- C13H14N6S
- Molecular weight
- 286.36
Names & synonyms
947030-45-74-(3-imidazol-1-ylpropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione4-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl hydrosulfide4-(3-(1H-imidazol-1-yl)propyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol4-[3-(1H-imidazol-1-yl)propyl]-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiolSTK621871STL099139AKOS005554871AKOS005716070AO-365/434029384-[3-(1H-imidazol-1-yl)propyl]-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-[3-(1H-imidazol-1-yl)propyl]-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Boiling point
- 497.5 · 497.5±51.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 7.77 · 7.77±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…