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113968-57-3 | 4H-1,2,4-Triazolium, 4-(2-oxo-2-phenylethyl)-1-(phenylmethyl)-, chloride (1:1)
CAS No: 113968-57-3 Catalog No: AG000A7A MDL No:
Product Description
Catalog Number:
AG000A7A
Chemical Name:
4H-1,2,4-Triazolium, 4-(2-oxo-2-phenylethyl)-1-(phenylmethyl)-, chloride (1:1)
CAS Number:
113968-57-3
Molecular Formula:
C17H16ClN3O
Molecular Weight:
313.7814
IUPAC Name:
2-(1-benzyl-1,5-dihydro-1,2,4-triazol-1-ium-4-yl)-1-phenylethanone;chloride
InChI:
InChI=1S/C17H17N3O.ClH/c21-17(16-9-5-2-6-10-16)12-19-13-18-20(14-19)11-15-7-3-1-4-8-15;/h1-10,13H,11-12,14H2;1H
InChI Key:
VCLBISIBKGMBKM-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Cn1cn[n+](c1)Cc1ccccc1.[Cl-]
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.114g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.801g/mol
Monoisotopic Mass:
315.114g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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