8012-4591 Screening compound: 5-methyl-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

8012-4591 Screening compound: 5-methyl-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
8012-4591 Screening compound: 5-methyl-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4591
5-methyl-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8012-4591

Molecular Formula

C18H13F3N4S (C18 H13 F3 N4 S)

Compound Name

5-methyl-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

IUPAC name

5-methyl-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-5H-[124]triazino[56-b]indole

SMILES

Cn1c2nc(SCc3cc(C(F)(F)F)ccc3)nnc2c2c1cccc2

InChI

InChI=1S/C18H13F3N4S/c1-25-14-8-3-2-7-13(14)15-16(25)22-17(24-23-15)26-10-11-5-4-6-12(9-11)18(19,20)21/h2-9H,10H2,1H3

InChI Key

BFLIYQNEFPITSB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03017722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.360

Distribution Coefficient, logD

4.360

Water Solubility, LogSw

-4.53

Polar Surface Area

33.788

Acid Dissociation Constant (pKa)

21.56

Base Dissociation Constant (pKb)

1.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8012-4591 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-4591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4591?
Check Price and Availability of 8012-4591, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8012-4591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4591
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8012-4591 available by request