C445-0324 Screening compound: 4-({[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}methyl)benzonitrile

C445-0324 Screening compound: 4-({[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}methyl)benzonitrile
C445-0324 Screening compound: 4-({[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0324
4-({[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}methyl)benzonitrile

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

C445-0324

Molecular Formula

C25H18N6O4S (C25 H18 N6 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COc(c(OC)c1)cc(c2nc(-c(cc3)ccc3[N+]([O-])=O)nn22)c1nc2SCc(cc1)ccc1C#N

InChI

InChI=1S/C25H18N6O4S/c1-34-21-11-19-20(12-22(21)35-2)27-25(36-14-16-5-3-15(13-26)4-6-16)30-24(19)28-23(29-30)17-7-9-18(10-8-17)31(32)33/h3-12H,14H2,1-2H3

InChI Key

MIIVCWSSRZYQRV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758543

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.52

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.729

Distribution Coefficient, logD

4.712

Water Solubility, LogSw

-4.73

Polar Surface Area

95.496

Acid Dissociation Constant (pKa)

23.33

Base Dissociation Constant (pKb)

6.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

C445-0324 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C445-0324 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0324?
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What is the minimum amount of C445-0324 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0324
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0324
  • 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 C445-0324 available by request