2-[[5-(4-Nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Basic information
- CAS
6714-67-6- Standard SMILES
C=CCn1c(SCC(=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1- InChIKey
VFMBNQBVTQINDV-UHFFFAOYSA-M- Molecular formula
- C13H11N4O4S-
- Average molar mass
- 319.32 g/mol
- Monoisotopic mass
- 319.05010102
Names & identifiers
- Preferred name
- 2-[[5-(4-Nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
- IUPAC
- 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Names & synonyms
6714-67-62-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetateDTXSID10412271{[5-(4-Nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
Database identifiers
- CAS
6714-67-6- PubChem CID
- 5237262
- DTXSID
DTXSID10412271
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- -1
- Complexity
- 417
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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