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116928-91-7 | 1H-1,2,4-Triazole-1-propanenitrile, α-(4-chlorophenyl)-α-(3-oxobutyl)-
CAS No: 116928-91-7 Catalog No: AG000DDA MDL No:
Product Description
Catalog Number:
AG000DDA
Chemical Name:
1H-1,2,4-Triazole-1-propanenitrile, α-(4-chlorophenyl)-α-(3-oxobutyl)-
CAS Number:
116928-91-7
Molecular Formula:
C15H15ClN4O
Molecular Weight:
302.7588
IUPAC Name:
2-(4-chlorophenyl)-5-oxo-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
InChI:
InChI=1S/C15H15ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-11H,6-7,9H2,1H3
InChI Key:
WIXZNHGNDVBXMF-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CCC(=O)C
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.093g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.762g/mol
Monoisotopic Mass:
302.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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