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3-[(phenylamino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2(3H)-one structure
3-[(phenylamino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2(3H)-one structure

3-[(phenylamino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2(3H)-one

Iupac Name:4-iodoquinoline
CAS No.:16560-43-3
Molecular Weight:255.05511
1. Names and Identifiers
1.1 Name
3-[(phenylamino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2(3H)-one
1.2 Synonyms

1,3,4-oxadiazol-2(3h)-one, 3-((phenylamino)methyl)-5-(3,4,5-trimethoxyphenyl)- 3-((phenylamino)methyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2(3h)-one 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one AC1MHQS6 DTXSID50223681

1.3 CAS No.
16560-43-3
1.4 CID
12691321
1.5 Molecular Formula
C17H12F3N3O4 (isomer)
1.6 Inchi
InChI=1S/C9H6IN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
1.7 InChkey
STERKHRCDZPNRE-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=CC=N2)I
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=CC=N2)I
2. Properties
3.1 Melting Point
98-100
3.2 Vapour
0.000585mmHg at 25°C
3.3 Refractive Index
1.724
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.2 Safety Statements
26-36
4. Computational chemical data
  • Molecular Weight:255.05511g/mol
  • Molecular Formula:C17H12F3N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:254.95450
  • Monoisotopic Mass:254.95450
  • Complexity:138
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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