Basic information
- CAS
82418-39-1- Standard SMILES
C#CCn1cncn1- InChIKey
OWTQLHQOGZTHRW-UHFFFAOYSA-N- Molecular formula
- C5H5N3
- Average molar mass
- 107.11 g/mol
- Monoisotopic mass
- 107.04834717
Names & identifiers
- Preferred name
- 1-prop-2-yn-1-yl-1H-1,2,4-triazole
- IUPAC
- 1-prop-2-ynyl-1,2,4-triazole
- English name
- 1-prop-2-ynyl-1,2,4-triazole
- Molecular formula
- C5H5N3
- Molecular weight
- 107.11
Names & synonyms
82418-39-11-prop-2-yn-1-yl-1H-1,2,4-triazoleDTXSID00395145RefChem:234476DTXCID303460041-(prop-2-yn-1-yl)-1H-1,2,4-triazole1-prop-2-ynyl-1,2,4-triazole1H-1,2,4-Triazole, 1-(2-propynyl)-MFCD00607978N-propargyl-1,2,4-triazole)SCHEMBL2658909SCHEMBL9743006
Show more names
1H-1,2,4-Triazole, 1-(2-propyn-1-yl)-
OWTQLHQOGZTHRW-UHFFFAOYSA-NAKOS010600494SY187224DS-0002271-(2-Propyn-1-yl)-1H-1,2,4-triazoleCS-0259813EN300-74261N10419
Database identifiers
- CAS
82418-39-1- PubChem CID
- 3694035
- DTXSID
DTXSID00395145- Nikkaji
- J979.101I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 112
Physicochemical properties
- Melting point
- 44 · 44-46 °C
- Boiling point
- 78 °C · 78 °C(Press: 2 Torr)
- Density
- 1.03 · 1.03±0.1 g/cm3(Predicted)
- pka
- 2.3 · 2.30±0.11(Predicted)
Chemistry & industry
Suppliers2 total
上海昭昀生物科技有限公司19983777532 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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