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78561-09-8 | 1,2,4-Triazin-6(1H)-one, 5-(4-chlorobenzoyl)-3-phenyl-
CAS No: 78561-09-8 Catalog No: AG0052TA MDL No:
Product Description
Catalog Number:
AG0052TA
Chemical Name:
1,2,4-Triazin-6(1H)-one, 5-(4-chlorobenzoyl)-3-phenyl-
CAS Number:
78561-09-8
Molecular Formula:
C16H10ClN3O2
Molecular Weight:
311.7225
IUPAC Name:
5-(4-chlorobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
InChI:
InChI=1S/C16H10ClN3O2/c17-12-8-6-10(7-9-12)14(21)13-16(22)20-19-15(18-13)11-4-2-1-3-5-11/h1-9H,(H,20,22)
InChI Key:
UVXZWIYDWGURCD-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C(=O)c1nc(n[nH]c1=O)c1ccccc1
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.046g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.725g/mol
Monoisotopic Mass:
311.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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