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Home > Nitro Compounds > 17050-55-4
17050-55-4 | 4-(4-Methoxy-phenyl)-5-(4-nitro-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS No: 17050-55-4 Catalog No: AG01F5L2 MDL No:
Product Description
Catalog Number:
AG01F5L2
Chemical Name:
4-(4-Methoxy-phenyl)-5-(4-nitro-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS Number:
17050-55-4
Molecular Formula:
C15H12N4O3S
Molecular Weight:
328.3458
IUPAC Name:
4-(4-methoxyphenyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H12N4O3S/c1-22-13-8-6-11(7-9-13)18-14(16-17-15(18)23)10-2-4-12(5-3-10)19(20)21/h2-9H,1H3,(H,17,23)
InChI Key:
CSGNCGKHWIWPJT-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.063g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.346g/mol
Monoisotopic Mass:
328.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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