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114499-57-9 | 3H-1,2,4-Triazol-3-one, 2-(2-chloro-5-nitrophenyl)-1,2-dihydro-5-methyl-
CAS No: 114499-57-9 Catalog No: AG000EKP MDL No:
Product Description
Catalog Number:
AG000EKP
Chemical Name:
3H-1,2,4-Triazol-3-one, 2-(2-chloro-5-nitrophenyl)-1,2-dihydro-5-methyl-
CAS Number:
114499-57-9
Molecular Formula:
C9H7ClN4O3
Molecular Weight:
254.6299
IUPAC Name:
2-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C9H7ClN4O3/c1-5-11-9(15)13(12-5)8-4-6(14(16)17)2-3-7(8)10/h2-4H,1H3,(H,11,12,15)
InChI Key:
OGZJMGKRQOOSQE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(c(cc1)Cl)n1[nH]c(nc1=O)C
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.021g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.63g/mol
Monoisotopic Mass:
254.021g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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