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20029-33-8 | 1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-6-[(phenylmethyl)thio]-
CAS No: 20029-33-8 Catalog No: AG002CNT MDL No:
Product Description
Catalog Number:
AG002CNT
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-6-[(phenylmethyl)thio]-
CAS Number:
20029-33-8
Molecular Formula:
C11H11N3O2S
Molecular Weight:
249.2889
IUPAC Name:
6-benzylsulfanyl-2-methyl-1,2,4-triazine-3,5-dione
InChI:
InChI=1S/C11H11N3O2S/c1-14-11(16)12-9(15)10(13-14)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15,16)
InChI Key:
YAMPPISOOACUET-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)n(nc1SCc1ccccc1)C
NSC Number:
134069
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.288g/mol
Monoisotopic Mass:
249.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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