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2059988-86-0 | 3-ethyl-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS No: 2059988-86-0 Catalog No: AG01BQCD MDL No:MFCD30501269
Product Description
Catalog Number:
AG01BQCD
Chemical Name:
3-ethyl-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS Number:
2059988-86-0
Molecular Formula:
C8H13N3O2S
Molecular Weight:
215.2727
MDL Number:
MFCD30501269
IUPAC Name:
3-ethyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]thiazepine 6,6-dioxide
InChI:
InChI=1S/C8H13N3O2S/c1-2-7-8-3-5-14(12,13)6-4-11(8)10-9-7/h2-6H2,1H3
InChI Key:
NVYOCVTUVLMFNP-UHFFFAOYSA-N
SMILES:
CCc1nnn2c1CCS(=O)(=O)CC2
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.073g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
215.271g/mol
Monoisotopic Mass:
215.073g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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