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100524-19-4 | 1,2,4-Triazine-6-propanoic acid, 2,5-dihydro-3-(methylthio)-5-oxo-
CAS No: 100524-19-4 Catalog No: AG000296 MDL No:
Product Description
Catalog Number:
AG000296
Chemical Name:
1,2,4-Triazine-6-propanoic acid, 2,5-dihydro-3-(methylthio)-5-oxo-
CAS Number:
100524-19-4
Molecular Formula:
C7H9N3O3S
Molecular Weight:
215.2297
IUPAC Name:
3-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)propanoic acid
InChI:
InChI=1S/C7H9N3O3S/c1-14-7-8-6(13)4(9-10-7)2-3-5(11)12/h2-3H2,1H3,(H,11,12)(H,8,10,13)
InChI Key:
AQAJJQNRKTWBDF-UHFFFAOYSA-N
SMILES:
CSc1nc(=O)c(n[nH]1)CCC(=O)O
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.036g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
215.227g/mol
Monoisotopic Mass:
215.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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