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18826-96-5 | 1,2,4-Triazin-5(4H)-one, 4-amino-6-methyl-3-(methylthio)-
CAS No: 18826-96-5 Catalog No: AG002GS7 MDL No:MFCD02336234
Product Description
Catalog Number:
AG002GS7
Chemical Name:
1,2,4-Triazin-5(4H)-one, 4-amino-6-methyl-3-(methylthio)-
CAS Number:
18826-96-5
Molecular Formula:
C5H8N4OS
Molecular Weight:
172.2082
MDL Number:
MFCD02336234
IUPAC Name:
4-amino-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
InChI:
InChI=1S/C5H8N4OS/c1-3-4(10)9(6)5(11-2)8-7-3/h6H2,1-2H3
InChI Key:
QGWGENIBCSVSNQ-UHFFFAOYSA-N
SMILES:
CSc1nnc(c(=O)n1N)C
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.042g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.206g/mol
Monoisotopic Mass:
172.042g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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