Acetic acid, (15-(4-ethoxy-3,5-dimethoxyphenyl)1H-1,2,4-triazol-3-yl)thio)-
Basic information
- CAS
77803-57-7- Standard SMILES
CCOc1c(OC)cc(-c2nc(SCC(=O)O)n[nH]2)cc1OC- InChIKey
NCYAWNXRJHWFFO-UHFFFAOYSA-N- Molecular formula
- C14H17N3O5S
- Average molar mass
- 339.37 g/mol
- Monoisotopic mass
- 339.08889182
Names & identifiers
- Preferred name
- Acetic acid, (15-(4-ethoxy-3,5-dimethoxyphenyl)1H-1,2,4-triazol-3-yl)thio)-
- IUPAC
- 2-[[5-(4-ethoxy-3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Names & synonyms
BRN 5354410Acetic acid, (15-(4-ethoxy-3,5-dimethoxyphenyl)1H-1,2,4-triazol-3-yl)thio)-77803-57-7DTXSID702284315-(3,5-Dimetossi-4-etossifenil)-3-carbossimetiltio-4H-1,2,4-triazolo [Italian]5-(3,5-Dimetossi-4-etossifenil)-3-carbossimetiltio-4H-1,2,4-triazoloRefChem:316100DTXCID90150922{[5-(4-Ethoxy-3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Database identifiers
- CAS
77803-57-7- PubChem CID
- 3060189
- DTXSID
DTXSID70228431
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 375
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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