Basic information
- CAS
749221-70-3- Standard SMILES
CCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1- InChIKey
OSPMTMIDAVWPEZ-UHFFFAOYSA-N- Molecular formula
- C12H21N5OS
- Average molar mass
- 283.4 g/mol
- Monoisotopic mass
- 283.14668148
Names & identifiers
- Preferred name
- 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
- IUPAC
- 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
Names & synonyms
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamideMLS002244966CHEMBL1894401DTXSID201329116HMS3050O09AKOS008904257749221-70-3SMR001308636AB00714496-01SR-01000036273SR-01000036273-1Z18357144
Database identifiers
- CAS
749221-70-3- PubChem CID
- 2339773
- DTXSID
DTXSID201329116- ChEMBL
CHEMBL1894401
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 298
Experimental & physicochemical properties
Solubility38.9 [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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