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Home > Nitro Compounds > 6219-47-2
6219-47-2 | 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CAS No: 6219-47-2 Catalog No: AG00J79I MDL No:MFCD01422987
Product Description
Catalog Number:
AG00J79I
Chemical Name:
5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CAS Number:
6219-47-2
Molecular Formula:
C8H6N4O2S
Molecular Weight:
222.2238
MDL Number:
MFCD01422987
IUPAC Name:
5-(3-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
InChI:
InChI=1S/C8H6N4O2S/c13-12(14)6-3-1-2-5(4-6)7-9-8(15)11-10-7/h1-4H,(H2,9,10,11,15)
InChI Key:
HCOKKYWOAPKADT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)c1n[nH]c(=S)[nH]1
Properties
Complexity:
325
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 |
|---|---|
| 3-mercapto-1,2,4-triazoles and N-acylated thiosemicarbazides as metallo-β-lactamase inhibitors. | Bioorganic & medicinal chemistry letters 20120101 |
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