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126598-25-2 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-
CAS No: 126598-25-2 Catalog No: AG000SZE MDL No:
Product Description
Catalog Number:
AG000SZE
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-
CAS Number:
126598-25-2
Molecular Formula:
C19H13ClN4O4S
Molecular Weight:
428.8489
IUPAC Name:
2-[3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
InChI:
InChI=1S/C19H13ClN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26)
InChI Key:
NHIXWUWATNTKLN-UHFFFAOYSA-N
SMILES:
OC(=O)CC1Sc2nnc(n2N=C1c1ccc(cc1)Cl)c1ccc2c(c1)OCO2
Properties
Complexity:
662
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.035g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.847g/mol
Monoisotopic Mass:
428.035g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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