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1H-Imidazole-4-pentanol, 1-(triphenylmethyl)- structure
1H-Imidazole-4-pentanol, 1-(triphenylmethyl)- structure

1H-Imidazole-4-pentanol, 1-(triphenylmethyl)-

Iupac Name:6-methyl-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
CAS No.:30129-57-8
Molecular Weight:150.13800
1. Names and Identifiers
1.1 Name
1H-Imidazole-4-pentanol, 1-(triphenylmethyl)-
1.2 CAS No.
30129-57-8
1.3 CID
135456970
1.4 Molecular Formula
C13H8N2O2S (isomer)
1.5 Inchi
InChI=1S/C6H6N4O/c1-3-8-5-4(2-7-10-5)6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
1.6 InChkey
OCEQBYVMMNGTIV-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=NC2=C(C=NN2)C(=O)N1
1.8 Isomers Smiles
CC1=NC2=C(C=NN2)C(=O)N1
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.819
4. Computational chemical data
  • Molecular Weight:150.13800g/mol
  • Molecular Formula:C13H8N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:150.054
  • Monoisotopic Mass:150.054
  • Complexity:313
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:65.8A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBjoAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHgAYAAAADADBgAQDAAJiAACo AgN2dACAAAEAAAIQIIEwAFAAAAgAQAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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