Cas no 440-54-0 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
-
- NSC103132
- MFCD22053294
- NSC-103132
- [1,2,4]triazolo[3,4-a]isoquinoline
- DTXSID90295589
- 440-54-0
- SY355579
- 1,2,4-Triazolo[3,4-a]isoquinoline
- SCHEMBL1371035
-
-
- Inchi： 1S/C10H7N3/c1-2-4-9-8(3-1)5-6-13-7-11-12-10(9)13/h1-7H
- InChI Key： CXHYOLUKMOQURA-UHFFFAOYSA-N
- SMILES： N12C=NN=C1C1C=CC=CC=1C=C2
Computed Properties
- Exact Mass: 169.06411
- Monoisotopic Mass: 169.064
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 195
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.4
- Topological Polar Surface Area: 30.2?2
Experimental Properties
- Density: 1.31
- Refractive Index: 1.727
- PSA: 30.19
Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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