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1000575-77-8 | 5-(4-Bromophenyl)-1,2-dihydro-2-(4-nitrophenyl)-3H-1,2,4-triazol-3-one
CAS No: 1000575-77-8 Catalog No: AG01F4WP MDL No:
Product Description
Catalog Number:
AG01F4WP
Chemical Name:
5-(4-Bromophenyl)-1,2-dihydro-2-(4-nitrophenyl)-3H-1,2,4-triazol-3-one
CAS Number:
1000575-77-8
Molecular Formula:
C14H9BrN4O3
Molecular Weight:
361.1503
IUPAC Name:
5-(4-bromophenyl)-2-(4-nitrophenyl)-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C14H9BrN4O3/c15-10-3-1-9(2-4-10)13-16-14(20)18(17-13)11-5-7-12(8-6-11)19(21)22/h1-8H,(H,16,17,20)
InChI Key:
SVSCPBYEVOLTAI-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1nn(c(=O)[nH]1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.986g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.155g/mol
Monoisotopic Mass:
359.986g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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