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Home > Nitro Compounds > 493013-14-2
493013-14-2 | 5-(4-Nitro-phenyl)-4-p-tolyl-4H-[1,2,4]triazole-3-thiol
CAS No: 493013-14-2 Catalog No: AG01F7U4 MDL No:
Product Description
Catalog Number:
AG01F7U4
Chemical Name:
5-(4-Nitro-phenyl)-4-p-tolyl-4H-[1,2,4]triazole-3-thiol
CAS Number:
493013-14-2
Molecular Formula:
C15H12N4O2S
Molecular Weight:
312.3464
IUPAC Name:
4-(4-methylphenyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H12N4O2S/c1-10-2-6-12(7-3-10)18-14(16-17-15(18)22)11-4-8-13(9-5-11)19(20)21/h2-9H,1H3,(H,17,22)
InChI Key:
FAQKMUFCAMKSMK-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.068g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.347g/mol
Monoisotopic Mass:
312.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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