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712270-97-8 | 3H-1,2,4-Triazol-3-one,2,4-dihydro-5-[[2-oxo-2-(3-phenyl-5-isoxazolyl)ethyl]thio]-4-(3-pyridinyl)-
CAS No: 712270-97-8 Catalog No: AG006A22 MDL No:MFCD03086560
Product Description
Catalog Number:
AG006A22
Chemical Name:
3H-1,2,4-Triazol-3-one,2,4-dihydro-5-[[2-oxo-2-(3-phenyl-5-isoxazolyl)ethyl]thio]-4-(3-pyridinyl)-
CAS Number:
712270-97-8
Molecular Formula:
C18H13N5O3S
Molecular Weight:
379.3925
MDL Number:
MFCD03086560
IUPAC Name:
3-[2-oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
InChI:
InChI=1S/C18H13N5O3S/c24-15(16-9-14(22-26-16)12-5-2-1-3-6-12)11-27-18-21-20-17(25)23(18)13-7-4-8-19-10-13/h1-10H,11H2,(H,20,25)
InChI Key:
PLRYPBKVAPGIID-UHFFFAOYSA-N
SMILES:
O=C(c1onc(c1)c1ccccc1)CSc1nnc(n1c1cccnc1)O
Properties
Complexity:
596
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.074g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
379.394g/mol
Monoisotopic Mass:
379.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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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