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27107-21-7 | [1,2,4]Triazolo[3,4-a]isoquinoline-3-thiol
CAS No: 27107-21-7 Catalog No: AG00I554 MDL No:MFCD13704864
Product Description
Catalog Number:
AG00I554
Chemical Name:
[1,2,4]Triazolo[3,4-a]isoquinoline-3-thiol
CAS Number:
27107-21-7
Molecular Formula:
C10H7N3S
Molecular Weight:
201.2477
MDL Number:
MFCD13704864
IUPAC Name:
2H-[1,2,4]triazolo[3,4-a]isoquinoline-3-thione
InChI:
InChI=1S/C10H7N3S/c14-10-12-11-9-8-4-2-1-3-7(8)5-6-13(9)10/h1-6H,(H,12,14)
InChI Key:
LNKYYXCFTQLDLJ-UHFFFAOYSA-N
SMILES:
Sc1nnc2n1ccc1c2cccc1
Properties
Complexity:
334
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:
2
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:
1.8
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