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Home> Hot Product Listed 3   > 3H-1,2,4-Triazol-3-one, 4-acetyl-4,5-dihydro-5,5-dimethyl-, 1-oxide (9CI)
33342-05-1 structure

3H-1,2,4-Triazol-3-one, 4-acetyl-4,5-dihydro-5,5-dimethyl-, 1-oxide (9CI)

Iupac Name:1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
CAS No.:33342-05-1
Molecular Weight:527.636
Molecular Formula:C9H18N2O4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
InChkey
LLJFMFZYVVLQKT-UHFFFAOYSA-N
Canonical Smiles
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C
Properties
Melting Point
179 °C
Boiling Point
541.7 °C at 760 mmHg
Refractive Index
1.624
HS Code
29147000
Safety and Handling
Safety Statements
24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:527.636g/mol
  • Molecular Formula:C9H18N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:527.209
  • Monoisotopic Mass:527.209
  • Complexity:948
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130A^2
  • Heavy Atom Count:37
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxQAAAHgQQQAAADizB2AYzB4PABAKI AiFSEHDCCBAkIAAIiJkODMiMJjKEtRuEMShk1jOIqYe6y9CPsAABAAAQAABgAAIAACAAAAAAAAAA AA==
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