Basic information
- Standard SMILES
CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CN)s1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
SCKUKWNJFCRIRI-UHFFFAOYSA-N- Molecular formula
- C31H33ClN4O7S3
- Average molar mass
- 705.3 g/mol
Names & identifiers
- Preferred name
- 3-Aminomethyl-4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazole ditosylate
- IUPAC
- [2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-ethylthiophen-3-yl]-(2-chlorophenyl)methanone;bis(4-methylbenzenesulfonic acid)
Names & synonyms
SCHEMBL8689071SCKUKWNJFCRIRI-UHFFFAOYSA-N3-aminomethyl-4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazole di-p-toluenesulfonate3-aminomethyl-4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazole ditosylate
Database identifiers
- PubChem CID
- 19085095
Properties
Computed structural properties
- Topological polar surface area
- 228 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 661
Related reactions
15 records
Linked notes
Loading…