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116114-14-8 | 3H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-4-ethyl-2,4-dihydro-2-methyl-
CAS No: 116114-14-8 Catalog No: AG000BOC MDL No:
Product Description
Catalog Number:
AG000BOC
Chemical Name:
3H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-4-ethyl-2,4-dihydro-2-methyl-
CAS Number:
116114-14-8
Molecular Formula:
C11H12ClN3O
Molecular Weight:
237.6855
IUPAC Name:
5-(4-chlorophenyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
InChI:
InChI=1S/C11H12ClN3O/c1-3-15-10(13-14(2)11(15)16)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChI Key:
HXPJLBHKHCQJBB-UHFFFAOYSA-N
SMILES:
CCn1c(nn(c1=O)C)c1ccc(cc1)Cl
UNII:
6S2K4J17Q5
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.067g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.687g/mol
Monoisotopic Mass:
237.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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