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Home> Hot Product Listed M   > MOLPORT-006-990-488
26028-65-9 structure

MOLPORT-006-990-488

Iupac Name:5-(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CAS No.:26028-65-9
Molecular Weight:211.67134
Molecular Formula:C18H31N3O3 (isomer)
Names and Identifiers
Synonyms

1-[(4-carbamoylphenyl)carbamoyl]ethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate MCULE-8456117035 Z92127754

Inchi
InChI=1/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
Canonical Smiles
C1=CC(=CC=C1C2=NC(=S)NN2)Cl
Properties
Melting Point
295-299 °C(lit.)
Vapour
0.0014mmHg at 25°C
Refractive Index
1.746
HS Code
2933990090
Safety and Handling
Safety Statements
S22;S24/25
Computational chemical data
  • Molecular Weight:211.67134g/mol
  • Molecular Formula:C18H31N3O3
  • XLogP3-AA:2.5
  • Exact Mass:210.997096
  • Monoisotopic Mass:210.997096
  • Complexity:246
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:68.5
  • Heavy Atom Count:13
  • 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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