5-[(2,4-dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-2-(1-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Basic information
- CAS
326014-90-8- Standard SMILES
COc1ccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CN3CCCCC3)c2=S)cc1- InChIKey
TXCRHHQIJRUZQT-UHFFFAOYSA-N- Molecular formula
- C22H24Cl2N4O2S
- Average molar mass
- 479.4 g/mol
- Monoisotopic mass
- 478.0997026
Names & identifiers
- Preferred name
- 5-[(2,4-dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-2-(1-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- IUPAC
- 5-[(2,4-dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
- English name
- 5-[(2,4-Dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-2-(1-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- Molecular formula
- C22H24Cl2N4O2S
- Molecular weight
- 479.42
Names & synonyms
5-[(2,4-dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-2-(1-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneOprea1_399759AKOS003624618AF-399/147370413H-1,2,4-Triazole-3-thione, 5-[(2,4-dichlorophenoxy)methyl]-2,4-dihydro-4-(4-methoxyphenyl)-2-(1-piperidinylmethyl)-
Database identifiers
- CAS
326014-90-8- PubChem CID
- 4452333
- EC Number
- 121-135-2
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 641
Physicochemical properties
- Boiling point
- 586.015 · 586.015±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.374 · 1.374±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.427 · 8.427±0.10(predicted)
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Compound notes
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