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Home > Bromides > 1000577-37-6
1000577-37-6 | tert-butyl 1-(3-bromophenyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazole-3-carboxylate
CAS No: 1000577-37-6 Catalog No: AG01F2CU MDL No:
Product Description
Catalog Number:
AG01F2CU
Chemical Name:
tert-butyl 1-(3-bromophenyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazole-3-carboxylate
CAS Number:
1000577-37-6
Molecular Formula:
C13H14BrN3O3
Molecular Weight:
340.1726
IUPAC Name:
tert-butyl 1-(3-bromophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C13H14BrN3O3/c1-13(2,3)20-11(18)10-15-12(19)17(16-10)9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H,15,16,19)
InChI Key:
QMXYGGVGEMJSER-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)n1nc([nH]c1=O)C(=O)OC(C)(C)C
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.022g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.177g/mol
Monoisotopic Mass:
339.022g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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