4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-ethyl-5-(methylthio)-
Basic information
- CAS
31409-18-4- Standard SMILES
CCn1c(SC)nnc1-c1ccc(Cl)cc1- InChIKey
ARMYNQNHPIAGMQ-UHFFFAOYSA-N- Molecular formula
- C11H12ClN3S
- Average molar mass
- 253.75 g/mol
- Monoisotopic mass
- 253.0440463
Names & identifiers
- Preferred name
- 4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-ethyl-5-(methylthio)-
- IUPAC
- 3-(4-chlorophenyl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole
- English name
- 3-(4-Chlorophenyl)-4-ethyl-5-(methylthio)-4H-1,2,4-triazole
- Molecular formula
- C11H12ClN3S
- Molecular weight
- 253.75
Names & synonyms
31409-18-43-(4-Chlorophenyl)-4-ethyl-5-(methylthio)-4H-1,2,4-triazole4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-ethyl-5-(methylthio)-BRN 06595163-(2-Chlorophenyl)-5-(ethylthio)-4-phenyl-4H-1,2,4-triazoleDTXSID701853335-26-03-00272 (Beilstein Handbook Reference)RefChem:296921DTXCID801078243-(4-chlorophenyl)-4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazole3-(4-chlorophenyl)-4-ethyl-5-methylsulfanyl-1,2,4-triazoleCHEMBL25878
Show more names
SCHEMBL6248286SCHEMBL6248288STL416914AKOS016992520
Database identifiers
- CAS
31409-18-4- PubChem CID
- 208016
- DTXSID
DTXSID70185333- ChEMBL
CHEMBL25878- Nikkaji
- J577.061K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 113 · 113-115 °C
- Boiling point
- 420.8 · 420.8±47.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 1.33 · 1.33±0.10(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…