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Home> Hot Product Listed M   > MOLPORT-019-674-493
471-80-7 structure

MOLPORT-019-674-493

CAS No.:471-80-7
Molecular Weight:318.457
Molecular Formula:C19H17N5O2 (isomer)
Names and Identifiers
Synonyms

MCULE-9329743260 n-[4-(cyclohexylsulfanyl)-2-methylphenyl]-2-(1h-1,2,4-triazol-1-yl)acetamide Z966251250 ZINC65591247

Inchi
InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)
InChkey
QFVOYBUQQBFCRH-UHFFFAOYSA-N
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O
Isomers Smiles
C[C@]12CCC[C@@](C1CC[C@@]34C2CC[C@@](C3)(C(=C)C4)O)(C)C(=O)O
Properties
Melting Point
215°
Vapour
0mmHg at 25°C
Refractive Index
1.569
Alpha
D -94.7°
HS Code
29181990
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:318.457g/mol
  • Molecular Formula:C19H17N5O2
  • Compound Is Canonicalized:True
  • Exact Mass:318.219
  • Monoisotopic Mass:318.219
  • Complexity:583
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAAD0SAgAACCAAAAgCI AgDSCAAAAAAgAAAAAAEAAAgABBIAAQAAQAAEgAAAEAGIyPCPgAAAAAAAAADAAAYAACAAAYAAAAAA AA==
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