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119482-69-8 | 1,2,4-Triazolidin-3-one, 4-(phenylmethyl)-5-thioxo-
CAS No: 119482-69-8 Catalog No: AG000IV1 MDL No:
Product Description
Catalog Number:
AG000IV1
Chemical Name:
1,2,4-Triazolidin-3-one, 4-(phenylmethyl)-5-thioxo-
CAS Number:
119482-69-8
Molecular Formula:
C9H9N3OS
Molecular Weight:
207.2523
IUPAC Name:
4-benzyl-5-sulfanylidene-1,2,4-triazolidin-3-one
InChI:
InChI=1S/C9H9N3OS/c13-8-10-11-9(14)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,14)
InChI Key:
NVHZYKDMJINPIN-UHFFFAOYSA-N
SMILES:
O=c1[nH][nH]c(=S)n1Cc1ccccc1
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.047g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
207.251g/mol
Monoisotopic Mass:
207.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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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