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Home > Nitro Compounds > 113518-51-7
113518-51-7 | Acetamide, N-(2-nitrophenyl)-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 113518-51-7 Catalog No: AG0008UQ MDL No:
Product Description
Catalog Number:
AG0008UQ
Chemical Name:
Acetamide, N-(2-nitrophenyl)-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
113518-51-7
Molecular Formula:
C21H16N6O3S
Molecular Weight:
432.4551
IUPAC Name:
N-(2-nitrophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C21H16N6O3S/c28-19(23-17-8-4-5-9-18(17)27(29)30)14-31-21-25-24-20(15-10-12-22-13-11-15)26(21)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,28)
InChI Key:
ACODQRNBMSPJHN-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1[N+](=O)[O-])CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
608
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.1g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
432.458g/mol
Monoisotopic Mass:
432.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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