Basic information
- CAS
540771-68-4- Standard SMILES
C=CCn1c(COc2ccc(OC)cc2)nn(CN2CCOCC2)c1=S- InChIKey
JXHQQMZHZOVALB-UHFFFAOYSA-N- Molecular formula
- C18H24N4O3S
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.15691181
Names & identifiers
- Preferred name
- 4-Allyl-5-[(4-methoxyphenoxy)methyl]-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- IUPAC
- 5-[(4-methoxyphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
- English name
- 4-Allyl-5-[(4-methoxyphenoxy)methyl]-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- Molecular formula
- C18H24N4O3S
- Molecular weight
- 376.47
Names & synonyms
Oprea1_668654STK968169AKOS0163620464-ALLYL-5-[(4-METHOXYPHENOXY)METHYL]-2-(4-MORPHOLINYLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE5-[(4-methoxyphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-2-(4-morpholinylmethyl)-4-(2-propen-1-yl)-
Database identifiers
- CAS
540771-68-4- PubChem CID
- 4465486
- EC Number
- 115-828-9
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 81.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 517
Physicochemical properties
- Boiling point
- 494.118 · 494.118±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.254 · 1.254±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.331 · 5.331±0.10(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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