Basic information
- CAS
869734-23-6- Standard SMILES
Nn1c(Cc2cccs2)nnc1SC(CC(=O)c1cccs1)c1ccc(Cl)cc1- InChIKey
MZKDGOGMKNQZLV-UHFFFAOYSA-N- Molecular formula
- C20H17ClN4OS3
- Average molar mass
- 461 g/mol
- Monoisotopic mass
- 460.0253024
Names & identifiers
- Preferred name
- 3-{[4-amino-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-(4-chlorophenyl)-1-(2-thienyl)-1-propanone
- IUPAC
- 3-[[4-amino-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-chlorophenyl)-1-thiophen-2-ylpropan-1-one
- English name
- 3-[[4-Amino-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-chlorophenyl)-1-(2-thienyl)-1-propanone
- Molecular formula
- C20H17ClN4OS3
- Molecular weight
- 461.03
Names & synonyms
DTXSID901111495AKOS0244361623-({4-Amino-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-(4-chlorophenyl)-1-(thiophen-2-yl)propan-1-one3-[[4-Amino-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio]-3-(4-chlorophenyl)-1-(2-thienyl)-1-propanone3-{[4-amino-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-(4-chlorophenyl)-1-(2-thienyl)-1-propanone869734-23-61-Propanone, 3-[[4-amino-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio]-3-(4-chlorophenyl)-1-(2-thienyl)-3-[[4-Amino-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-chlorophenyl)-1-(2-thienyl)-1-propanone
Database identifiers
- CAS
869734-23-6- PubChem CID
- 90486752
- DTXSID
DTXSID901111495
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 552
Physicochemical properties
- Melting point
- 88 · 88-89 °C(Solvent: Methanol)
- Boiling point
- 716.151 · 716.151±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.5 · 1.500±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.67 · 1.670±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
Loading…