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7639-42-1 | 3-(methylsulfanyl)[1,2,4]triazolo[3,4-a]isoquinoline
CAS No: 7639-42-1 Catalog No: AG005CBS MDL No:
Product Description
Catalog Number:
AG005CBS
Chemical Name:
3-(methylsulfanyl)[1,2,4]triazolo[3,4-a]isoquinoline
CAS Number:
7639-42-1
Molecular Formula:
C11H9N3S
Molecular Weight:
215.2743
IUPAC Name:
3-methylsulfanyl-[1,2,4]triazolo[3,4-a]isoquinoline
InChI:
InChI=1S/C11H9N3S/c1-15-11-13-12-10-9-5-3-2-4-8(9)6-7-14(10)11/h2-7H,1H3
InChI Key:
WZRQFDCTRCMPNL-UHFFFAOYSA-N
SMILES:
CSc1nnc2n1ccc1c2cccc1
NSC Number:
110665
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.052g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
215.274g/mol
Monoisotopic Mass:
215.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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