Basic information
- CAS
143294-87-5- Standard SMILES
Cc1nn(CN2CCCC2)c(=S)n1-c1ccccc1- InChIKey
NWZFXPMQJZEHAN-UHFFFAOYSA-N- Molecular formula
- C14H18N4S
- Average molar mass
- 274.39 g/mol
- Monoisotopic mass
- 274.12521776
Names & identifiers
- Preferred name
- 2,4-Dihydro-5-methyl-4-phenyl-2-(1-pyrrolidinylmethyl)-3H-1,2,4-triazole-3-thione
- IUPAC
- 5-methyl-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
- English name
- 5-Methyl-4-phenyl-2-(pyrrolidinomethyl)-4H-1,2,4-triazole-3(2H)-thione
- Molecular formula
- C14H18N4S
- Molecular weight
- 274.39
Names & synonyms
143294-87-52,4-Dihydro-5-methyl-4-phenyl-2-(1-pyrrolidinylmethyl)-3H-1,2,4-triazole-3-thioneRefChem:2464795-methyl-4-phenyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione5-methyl-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thioneDTXSID201132901AKOS001301828Z440954905-Methyl-4-phenyl-2-[(pyrrolidin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione5-Methyl-4-phenyl-2-(pyrrolidinomethyl)-4H-1,2,4-triazole-3(2H)-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-2-(1-pyrrolidinylmethyl)-
Database identifiers
- CAS
143294-87-5- PubChem CID
- 4549865
- DTXSID
DTXSID201132901
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 54.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Boiling point
- 365.657 · 365.657±44.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.262 · 1.262±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.511 · 7.511±0.20(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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