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133280-20-3 | Thiocyanic acid, 1-(phenylmethyl)-1H-pyrazolo[3,4-b]pyrazin-5-yl ester
CAS No: 133280-20-3 Catalog No: AG0014JM MDL No:
Product Description
Catalog Number:
AG0014JM
Chemical Name:
Thiocyanic acid, 1-(phenylmethyl)-1H-pyrazolo[3,4-b]pyrazin-5-yl ester
CAS Number:
133280-20-3
Molecular Formula:
C13H9N5S
Molecular Weight:
267.3091
IUPAC Name:
(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
InChI:
InChI=1S/C13H9N5S/c14-9-19-12-7-15-13-11(17-12)6-16-18(13)8-10-4-2-1-3-5-10/h1-7H,8H2
InChI Key:
WTGYVFDUTYYQNV-UHFFFAOYSA-N
SMILES:
N#CSc1cnc2c(n1)cnn2Cc1ccccc1
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.058g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.31g/mol
Monoisotopic Mass:
267.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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