Basic information
- CAS
578751-52-7- Standard SMILES
CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N- InChIKey
ZQDHPEWMJNEOON-UHFFFAOYSA-N- Molecular formula
- C19H20ClN5OS
- Average molar mass
- 401.9 g/mol
- Monoisotopic mass
- 401.1077091
Names & identifiers
- Preferred name
- 2-{[4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide
- IUPAC
- 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
- English name
- 2-{[4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide
- Molecular formula
- C19H20ClN5OS
- Molecular weight
- 401.91
Names & synonyms
2-{[4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide578751-52-72-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamideSTK139912AKOS002189962ST50083795AN-698/421158072-((4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-ethyl-6-methylphenyl)acetamide2-[4-amino-5-(2-chlorophenyl)(1,2,4-triazol-3-ylthio)]-N-(6-ethyl-2-methylphen yl)acetamideAcetamide, 2-[[4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-ethyl-6-methylphenyl)-
Database identifiers
- CAS
578751-52-7- PubChem CID
- 3813468
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 499
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 12.9 · 12.90±0.70(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…