4-Oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
Basic information
- CAS
649553-98-0- Standard SMILES
O=C(O)C=CC(=O)Nn1cnnc1- InChIKey
JNBWMECLDXLJIJ-UHFFFAOYSA-N- Molecular formula
- C6H6N4O3
- Average molar mass
- 182.14 g/mol
- Monoisotopic mass
- 182.04399007
Names & identifiers
- Preferred name
- 4-Oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
- IUPAC
- 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
Names & synonyms
4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid649553-98-0DTXSID604016954-Oxo-4-[(4H-1,2,4-triazol-4-yl)amino]but-2-enoic acid
Database identifiers
- CAS
649553-98-0- PubChem CID
- 4299909
- DTXSID
DTXSID60401695
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 234
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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