Basic information
- CAS
77493-04-0- Standard SMILES
NC(=O)Cc1nnc2ccccc2n1- InChIKey
QETXMGDPXHAZDG-UHFFFAOYSA-N- Molecular formula
- C9H8N4O
- Average molar mass
- 188.19 g/mol
- Monoisotopic mass
- 188.06981089
Names & identifiers
- Preferred name
- 2-(1,2,4-Benzotriazin-3-yl)ethanimidic acid
- IUPAC
- 2-(1,2,4-benzotriazin-3-yl)acetamide
- English name
- 1,2,4-Benzotriazine-3-acetamide
- Molecular formula
- C9H8N4O
- Molecular weight
- 188.19
Names & synonyms
77493-04-0DTXSID809986782-(1,2,4-Benzotriazin-3-yl)ethanimidic acidRefChem:1060600DTXCID8014256611,2,4-BENZOTRIAZINE-3-ACETAMIDEBRN 5739034AKOS0243854572-benzo[e]1,2,4-triazin-3-ylacetamide(1,2,4-Benzotriazin-3-yl)ethanimidic acidST51036126
Database identifiers
- CAS
77493-04-0- PubChem CID
- 53671
- DTXSID
DTXSID80998678- Nikkaji
- J67.816C
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 204 · 204-207 °C (decomp)
- Boiling point
- 479.4 · 479.4±47.0 °C(Predicted)
- Density
- 1.375 · 1.375±0.06 g/cm3(Predicted)
- pka
- 14.68 · 14.68±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…