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98827-47-5 | 2,4-dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one
CAS No: 98827-47-5 Catalog No: AG01CAR4 MDL No:MFCD00877826
Product Description
Catalog Number:
AG01CAR4
Chemical Name:
2,4-dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one
CAS Number:
98827-47-5
Molecular Formula:
C9H7N3OS
Molecular Weight:
205.2364
MDL Number:
MFCD00877826
IUPAC Name:
2,4-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one
InChI:
InChI=1S/C9H7N3OS/c13-9-11-10-8-5-14-7-4-2-1-3-6(7)12(8)9/h1-4H,5H2,(H,11,13)
InChI Key:
DEHMKMLLYRNHIJ-UHFFFAOYSA-N
SMILES:
O=c1[nH]nc2n1c1ccccc1SC2
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.031g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.235g/mol
Monoisotopic Mass:
205.031g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Three novel benzothiazine-fused triazoles as potential centrally acting muscle relaxants. | Acta crystallographica. Section C, Crystal structure communications 20121101 |
| Novel indoleamine 2,3-dioxygenase-1 inhibitors from a multistep in silico screen. | Bioorganic & medicinal chemistry 20120201 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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