Basic information
- CAS
400087-57-2- Standard SMILES
CCOC(=O)Cc1csc(Cn2cncn2)n1- InChIKey
DUMDELBNHJQADJ-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2S
- Average molar mass
- 252.3 g/mol
- Monoisotopic mass
- 252.06809681
Names & identifiers
- Preferred name
- ethyl 2-[2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetate
- IUPAC
- ethyl 2-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetate
- English name
- ethyl 2-[2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetate
- Molecular formula
- C10H12N4O2S
- Molecular weight
- 252.29
Names & synonyms
400087-57-2ethyl 2-[2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetateethyl 2-{2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-thiazol-4-yl}acetateMFCD02571837ethyl 2-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]acetateAKOS0051003798F-019ethyl 2-[2-(1,2,4-triazol-1-ylmethyl)thiazol-4-yl]acetateEthyl 2-(2-((1H-1,2,4-triazol-1-yl)methyl)thiazol-4-yl)acetateethyl2-{2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-thiazol-4-yl}acetate4-Thiazoleacetic acid, 2-(1H-1,2,4-triazol-1-ylmethyl)-, ethyl ester
Database identifiers
- CAS
400087-57-2- PubChem CID
- 1486083
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Boiling point
- 414.3 · 414.3±55.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 2.26 · 2.26±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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