C445-0128 Screening compound: 2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}acetonitrile

C445-0128 Screening compound: 2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}acetonitrile
C445-0128 Screening compound: 2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0128
2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}acetonitrile

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

C445-0128

Molecular Formula

C19H14N6O4S (C19 H14 N6 O4 S)

Compound Name

2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}acetonitrile

IUPAC name

2-{[89-dimethoxy-2-(4-nitrophenyl)-[124]triazolo[15-c]quinazolin-5-yl]sulfanyl}acetonitrile

SMILES

COc(c(OC)c1)cc(c2nc(-c(cc3)ccc3[N+]([O-])=O)nn22)c1nc2SCC#N

InChI

InChI=1S/C19H14N6O4S/c1-28-15-9-13-14(10-16(15)29-2)21-19(30-8-7-20)24-18(13)22-17(23-24)11-3-5-12(6-4-11)25(26)27/h3-6,9-10H,8H2,1-2H3

InChI Key

DBARKQPVBJYNMF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758419

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.339

Distribution Coefficient, logD

3.321

Water Solubility, LogSw

-3.68

Polar Surface Area

96.203

Acid Dissociation Constant (pKa)

18.87

Base Dissociation Constant (pKb)

6.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

C445-0128 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C445-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0128?
Check Price and Availability of C445-0128, 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 C445-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0128
  • 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 C445-0128 available by request