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133280-19-0 | Thiocyanic acid, 1-phenyl-1H-pyrazolo[3,4-b]pyrazin-5-yl ester
CAS No: 133280-19-0 Catalog No: AG0014JN MDL No:
Product Description
Catalog Number:
AG0014JN
Chemical Name:
Thiocyanic acid, 1-phenyl-1H-pyrazolo[3,4-b]pyrazin-5-yl ester
CAS Number:
133280-19-0
Molecular Formula:
C12H7N5S
Molecular Weight:
253.2825
IUPAC Name:
(1-phenylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
InChI:
InChI=1S/C12H7N5S/c13-8-18-11-7-14-12-10(16-11)6-15-17(12)9-4-2-1-3-5-9/h1-7H
InChI Key:
REKPIWGNQMFMSU-UHFFFAOYSA-N
SMILES:
N#CSc1cnc2c(n1)cnn2c1ccccc1
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.042g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.283g/mol
Monoisotopic Mass:
253.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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