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126598-35-4 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid, 3-(1,3-benzodioxol-5-yl)-
CAS No: 126598-35-4 Catalog No: AG000T0F MDL No:
Product Description
Catalog Number:
AG000T0F
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid, 3-(1,3-benzodioxol-5-yl)-
CAS Number:
126598-35-4
Molecular Formula:
C12H8N4O4S
Molecular Weight:
304.2813
IUPAC Name:
3-(1,3-benzodioxol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid
InChI:
InChI=1S/C12H8N4O4S/c17-11(18)7-4-21-12-14-13-10(16(12)15-7)6-1-2-8-9(3-6)20-5-19-8/h1-3H,4-5H2,(H,17,18)
InChI Key:
HSGWEACLBOMRLA-UHFFFAOYSA-N
SMILES:
OC(=O)C1=Nn2c(SC1)nnc2c1ccc2c(c1)OCO2
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.027g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
304.28g/mol
Monoisotopic Mass:
304.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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