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Home > Nitro Compounds > 87236-39-3
87236-39-3 | Quinoline,5-nitro-8-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 87236-39-3 Catalog No: AG004MN5 MDL No:
Product Description
Catalog Number:
AG004MN5
Chemical Name:
Quinoline,5-nitro-8-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
87236-39-3
Molecular Formula:
C22H14N6O2S
Molecular Weight:
426.4506
IUPAC Name:
5-nitro-8-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoline
InChI:
InChI=1S/C22H14N6O2S/c29-28(30)18-8-9-19(20-17(18)7-4-12-24-20)31-22-26-25-21(15-10-13-23-14-11-15)27(22)16-5-2-1-3-6-16/h1-14H
InChI Key:
MNJJGQZQQPHWAV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c2c1cccn2)Sc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
609
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.09g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.454g/mol
Monoisotopic Mass:
426.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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