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2059945-19-4 | 3-methyl-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS No: 2059945-19-4 Catalog No: AG01BQCC MDL No:MFCD30501268
Product Description
Catalog Number:
AG01BQCC
Chemical Name:
3-methyl-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS Number:
2059945-19-4
Molecular Formula:
C7H11N3O2S
Molecular Weight:
201.2461
MDL Number:
MFCD30501268
IUPAC Name:
3-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]thiazepine 6,6-dioxide
InChI:
InChI=1S/C7H11N3O2S/c1-6-7-2-4-13(11,12)5-3-10(7)9-8-6/h2-5H2,1H3
InChI Key:
HZAXHDONTYJUDB-UHFFFAOYSA-N
SMILES:
Cc1nnn2c1CCS(=O)(=O)CC2
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.057g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.244g/mol
Monoisotopic Mass:
201.057g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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