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Home > Quinoline > 779268-51-8
779268-51-8 | 1,2,4-Triazolo[3,4-a]isoquinoline-5-thiol
CAS No: 779268-51-8 Catalog No: AG0056IO MDL No:
Product Description
Catalog Number:
AG0056IO
Chemical Name:
1,2,4-Triazolo[3,4-a]isoquinoline-5-thiol
CAS Number:
779268-51-8
Molecular Formula:
C10H7N3S
Molecular Weight:
201.2477
IUPAC Name:
1H-[1,2,4]triazolo[3,4-a]isoquinoline-5-thione
InChI:
InChI=1S/C10H7N3S/c14-9-5-7-3-1-2-4-8(7)10-12-11-6-13(9)10/h1-6,12H
InChI Key:
KCTMFMBFCHADKD-UHFFFAOYSA-N
SMILES:
Sc1cc2ccccc2c2n1cnn2
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.036g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.247g/mol
Monoisotopic Mass:
201.036g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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