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Home > Nitro Compounds > 93378-57-5
93378-57-5 | 5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CAS No: 93378-57-5 Catalog No: AG019JNE MDL No:MFCD00519072
Product Description
Catalog Number:
AG019JNE
Chemical Name:
5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CAS Number:
93378-57-5
Molecular Formula:
C14H10N4O2S
Molecular Weight:
298.3198
MDL Number:
MFCD00519072
IUPAC Name:
3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H10N4O2S/c19-18(20)12-8-6-10(7-9-12)13-15-16-14(21)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,21)
InChI Key:
VOABNYQQUDETHE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)c1nnc(n1c1ccccc1)S
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.052g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.32g/mol
Monoisotopic Mass:
298.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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