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Home > Nitro Compounds > 6898-56-2
6898-56-2 | 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(4-nitrophenyl)-
CAS No: 6898-56-2 Catalog No: AG005M9M MDL No:MFCD00553303
Product Description
Catalog Number:
AG005M9M
Chemical Name:
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(4-nitrophenyl)-
CAS Number:
6898-56-2
Molecular Formula:
C8H6N4O2S
Molecular Weight:
222.2238
MDL Number:
MFCD00553303
IUPAC Name:
5-(4-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
InChI:
InChI=1S/C8H6N4O2S/c13-12(14)6-3-1-5(2-4-6)7-9-8(15)11-10-7/h1-4H,(H2,9,10,11,15)
InChI Key:
VLPCRGZHVDUEQX-UHFFFAOYSA-N
SMILES:
S=c1nc([nH][nH]1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.021g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.222g/mol
Monoisotopic Mass:
222.021g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Synthesis and biological evaluation of 1,2,4-triazole-3-thione and 1,3,4-oxadiazole-2-thione as antimycobacterial agents. | Chemical biology & drug design 20170801 |
| 3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione. | Acta crystallographica. Section E, Structure reports online 20110901 |
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