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2059988-91-7 | 3-cyclopropyl-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS No: 2059988-91-7 Catalog No: AG01BQCF MDL No:MFCD30501271
Product Description
Catalog Number:
AG01BQCF
Chemical Name:
3-cyclopropyl-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS Number:
2059988-91-7
Molecular Formula:
C9H13N3O2S
Molecular Weight:
227.2834
MDL Number:
MFCD30501271
IUPAC Name:
3-cyclopropyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]thiazepine 6,6-dioxide
InChI:
InChI=1S/C9H13N3O2S/c13-15(14)5-3-8-9(7-1-2-7)10-11-12(8)4-6-15/h7H,1-6H2
InChI Key:
ZLPBMDKXBAHEEN-UHFFFAOYSA-N
SMILES:
O=S1(=O)CCc2n(CC1)nnc2C1CC1
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.073g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.282g/mol
Monoisotopic Mass:
227.073g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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