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1082437-20-4,MFCD16653068
Catalog No.:AA01AQFK
1082437-20-4 | 3-(3-METHOXYPHENYL)-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE-7-THIOL
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Technical Information
Catalog Number:
AA01AQFK
Chemical Name:
3-(3-METHOXYPHENYL)-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE-7-THIOL
CAS Number:
1082437-20-4
Molecular Formula:
C11H9N5OS
Molecular Weight:
259.2871
MDL Number:
MFCD16653068
IUPAC Name:
3-(3-methoxyphenyl)-4H-triazolo[4,5-d]pyrimidine-7-thione
InChI:
InChI=1S/C11H9N5OS/c1-17-8-4-2-3-7(5-8)16-10-9(14-15-16)11(18)13-6-12-10/h2-6H,1H3,(H,12,13,18)
InChI Key:
OZHOQVOHDRAENL-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)n1nnc2c1ncnc2S
Properties
Computed Properties
 
Complexity:
363  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.053g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
259.287g/mol
Monoisotopic Mass:
259.053g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  

Synonyms
 
3-(3-methoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol 
1082437-20-4 
ZINC19723970 
AKOS005207626 
F2147-0366 
3-(3-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol 
Literature
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