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779354-77-7 | 2-Propenoic acid,1H-1,2,3-triazol-5-ylmethyl ester
CAS No: 779354-77-7 Catalog No: AG0056I6 MDL No:
Product Description
Catalog Number:
AG0056I6
Chemical Name:
2-Propenoic acid,1H-1,2,3-triazol-5-ylmethyl ester
CAS Number:
779354-77-7
Molecular Formula:
C6H7N3O2
Molecular Weight:
153.1387
IUPAC Name:
2H-triazol-4-ylmethyl prop-2-enoate
InChI:
InChI=1S/C6H7N3O2/c1-2-6(10)11-4-5-3-7-9-8-5/h2-3H,1,4H2,(H,7,8,9)
InChI Key:
KHJJMRYJMWPVKF-UHFFFAOYSA-N
SMILES:
C=CC(=O)OCc1c[nH]nn1
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
153.054g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
153.141g/mol
Monoisotopic Mass:
153.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Discovery of a dopamine D4 selective PET ligand candidate taking advantage of a click chemistry based REM linker. | Bioorganic & medicinal chemistry letters 20080201 |
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