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Home Other Building Blocks 3H-1,2,4-Triazole-3,5(4H)-dione, 4-[2-(3,4-dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-

3H-1,2,4-Triazole-3,5(4H)-dione, 4-[2-(3,4-dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-

CAS No.:
132788-52-4
Catalog Number:
AG00116G
Molecular Formula:
C15H15N5O5
Molecular Weight:
345.3101
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Product Description
Catalog Number:
AG00116G
Chemical Name:
3H-1,2,4-Triazole-3,5(4H)-dione, 4-[2-(3,4-dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-
CAS Number:
132788-52-4
Molecular Formula:
C15H15N5O5
Molecular Weight:
345.3101
MDL Number:
MFCD00467685
IUPAC Name:
4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-1,2,4-triazole-3,5-dione
InChI:
InChI=1S/C15H15N5O5/c1-19-10-7-12(25-3)11(24-2)6-9(10)16-8(13(19)21)4-5-20-14(22)17-18-15(20)23/h6-7H,4-5H2,1-3H3
InChI Key:
NPKSULYVSICWLD-UHFFFAOYSA-N
SMILES:
COc1cc2nc(CCN3C(=O)N=NC3=O)c(=O)n(c2cc1OC)C
Properties
Complexity:
630  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.107g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.315g/mol
Monoisotopic Mass:
345.107g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  
Literature
Title Journal
Trace determination of steroids causing age-related diseases using LC/MS combined with detection-oriented derivatization. Chemical & pharmaceutical bulletin 20061101
Characterization of urinary metabolites of vitamin D(3) in man under physiological conditions using liquid chromatography-tandem mass spectrometry. Journal of pharmaceutical and biomedical analysis 20020731
Liquid chromatography--mass spectrometric method combined with derivatization for determination of 1 alpha-hydroxyvitamin D(3) in human plasma. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20020605
Properties