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Home > Indoles and Oxindole > 362004-43-1
362004-43-1 | 2-[2-(5-mercapto-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CAS No: 362004-43-1 Catalog No: AG00JCX9 MDL No:MFCD02648743
Product Description
Catalog Number:
AG00JCX9
Chemical Name:
2-[2-(5-mercapto-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CAS Number:
362004-43-1
Molecular Formula:
C12H10N4O2S
Molecular Weight:
274.2984
MDL Number:
MFCD02648743
IUPAC Name:
2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
InChI:
InChI=1S/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19)
InChI Key:
YHYSWWVEIHWRHQ-UHFFFAOYSA-N
SMILES:
O=C1N(CCc2n[nH]c(n2)S)C(=O)c2c1cccc2
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.052g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
274.298g/mol
Monoisotopic Mass:
274.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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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