Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
 structure
 structure

Iupac Name:2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CAS No.: 838818-26-1
Molecular Weight:521.595
Modify Date.: 2021-08-10 18:17
1. Names and Identifiers
1.1 CAS No.
838818-26-1
1.2 CID
2984337
1.3 Molecular Formula
C17H18N2OS (isomer)
1.4 Inchi
InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
1.5 InChkey
RNUXIZKXJOGYQP-UHFFFAOYSA-N
1.6 Canonical Smiles
COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6
1.7 Isomers Smiles
COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6
2. Safety and Handling
3.1 WGK Germany
3
3. Computational chemical data
  • Molecular Weight: 521.595g/mol
  • Molecular Formula: C17H18N2OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.8
  • Exact Mass: 521.15216079
  • Monoisotopic Mass: 521.15216079
  • Complexity: 803
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 116
  • Heavy Atom Count: 38
  • 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: AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAADx9AAAHgQIAAAADAzF2wa/1tcMFAiqAjd3dACS2Ct1IrAd2CE+bNiMLvLkvZuEMShkzjPI6ae4y8COgEACAAAQAAAAgAQAACAAAAAAAAAAAA==