Basic information
- CAS
568566-81-4- Standard SMILES
CC(C)Cn1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1- InChIKey
ZBIWTIHQADGJAP-UHFFFAOYSA-N- Molecular formula
- C18H25N5O4S2
- Average molar mass
- 439.6 g/mol
- Monoisotopic mass
- 439.13479664
Names & identifiers
- Preferred name
- 2-[[4-(2-Methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
- IUPAC
- 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Names & synonyms
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamideMLS002246352CHEMBL1435734DTXSID101332720HMS3062D08AKOS033510824568566-81-4SMR001309968AB00719901-01Z165695292-({4-(2-Methylpropyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
Database identifiers
- CAS
568566-81-4- PubChem CID
- 2434445
- DTXSID
DTXSID101332720- ChEMBL
CHEMBL1435734
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 651
Experimental & physicochemical properties
Solubility60.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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