4-cyclopropyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
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Basic information
- CAS
919970-63-1- Standard SMILES
Cc1ccc(-c2n[nH]c(=S)n2C2CC2)cc1- InChIKey
FJLYADLOMRODGC-UHFFFAOYSA-N- Molecular formula
- C12H13N3S
- Average molar mass
- 231.32 g/mol
- Monoisotopic mass
- 231.0830186
Names & identifiers
- Preferred name
- 4-cyclopropyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-cyclopropyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
- English name
- 4-cyclopropyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
- Molecular formula
- C12H13N3S
- Molecular weight
- 231.32
Names & synonyms
919970-63-14-cyclopropyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol4-Cyclopropyl-5-(p-tolyl)-4h-1,2,4-triazole-3-thiol4-cyclopropyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thioneMFCD094185164-cyclopropyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfideBBL004093STK357461AKOS001437694VS-01509CS-0281300AP-853/43405476
Show more names
3H-1,2,4-Triazole-3-thione, 4-cyclopropyl-2,4-dihydro-5-(4-methylphenyl)-
4-cyclopropyl-3-(p-tolyl)-1H-1,2,4-triazole-5-thioneZ283786564
Database identifiers
- CAS
919970-63-1- PubChem CID
- 17178167
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Boiling point
- 328.7 · 328.7±35.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 8.39 · 8.39±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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