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2060040-16-4 | 3-(propan-2-yl)-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS No: 2060040-16-4 Catalog No: AG01BQCE MDL No:MFCD30501270
Product Description
Catalog Number:
AG01BQCE
Chemical Name:
3-(propan-2-yl)-4H,5H,7H,8H-6lambda6-[1,2,3]triazolo[1,5-d][1,4]thiazepine-6,6-dione
CAS Number:
2060040-16-4
Molecular Formula:
C9H15N3O2S
Molecular Weight:
229.2993
MDL Number:
MFCD30501270
IUPAC Name:
3-propan-2-yl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]thiazepine 6,6-dioxide
InChI:
InChI=1S/C9H15N3O2S/c1-7(2)9-8-3-5-15(13,14)6-4-12(8)11-10-9/h7H,3-6H2,1-2H3
InChI Key:
KVCYNXGTYXYEOP-UHFFFAOYSA-N
SMILES:
CC(c1nnn2c1CCS(=O)(=O)CC2)C
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.088g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.298g/mol
Monoisotopic Mass:
229.088g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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