5585-0389 Screening compound: 6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one

5585-0389 Screening compound: 6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one
5585-0389 Screening compound: 6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5585-0389
6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one

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

5585-0389

Molecular Formula

C17H18N4OS (C17 H18 N4 OS)

Compound Name

6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one

IUPAC name

99-diethyl-13-sulfanyl-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(10)2(7)351315-hexaen-11-one

SMILES

CCC(CC)(Cc1c2cccc1)C(C(n13)=O)=C2Nc3nnc1S

InChI

InChI=1S/C17H18N4OS/c1-3-17(4-2)9-10-7-5-6-8-11(10)13-12(17)14(22)21-15(18-13)19-20-16(21)23/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,20,23)

InChI Key

NZZZRBGBIOEZKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03727334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.855

Distribution Coefficient, logD

2.336

Water Solubility, LogSw

-3.54

Polar Surface Area

50.533

Acid Dissociation Constant (pKa)

7.04

Base Dissociation Constant (pKb)

-3.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

5585-0389 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5585-0389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5585-0389?
Check Price and Availability of 5585-0389, 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 5585-0389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5585-0389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5585-0389
  • 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 5585-0389 available by request