Basic information
- CAS
22776-17-6- Standard SMILES
CC(=O)C=Cn1ccnn1- InChIKey
HXTHHHFOAUPBEU-UHFFFAOYSA-N- Molecular formula
- C6H7N3O
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.05891186
Names & identifiers
- Preferred name
- 3-Buten-2-one, 4-(1H-1,2,3-triazol-1-yl)-
- IUPAC
- 4-(triazol-1-yl)but-3-en-2-one
- English name
- 3-Buten-2-one, 4-(1H-1,2,3-triazol-1-yl)- (8CI,9CI)
- Molecular formula
- C6H7N3O
- Molecular weight
- 137.14
Names & synonyms
22776-17-6DB-2715143-Buten-2-one, 4-(1H-1,2,3-triazol-1-yl)-3-Buten-2-one, 4-(1H-1,2,3-triazol-1-yl)- (8CI,9CI)
Database identifiers
- CAS
22776-17-6- PubChem CID
- 71436186
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 47.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 160 · 160-163 °C
- Boiling point
- 292.273 · 292.273±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.171 · 1.171±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.43 · -0.430±0.70(predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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