C118-0048 Screening compound: 2-(benzylsulfanyl)-9-(4-chlorophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C118-0048 Screening compound: 2-(benzylsulfanyl)-9-(4-chlorophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C118-0048 Screening compound: 2-(benzylsulfanyl)-9-(4-chlorophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C118-0048
2-(benzylsulfanyl)-9-(4-chlorophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-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

C118-0048

Molecular Formula

C22H19ClN4OS (C22 H19 ClN4 OS)

Compound Name

2-(benzylsulfanyl)-9-(4-chlorophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

2-(benzylsulfanyl)-9-(4-chlorophenyl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

O=C(CCC1)C2=C1Nc1nc(SCc3ccccc3)nn1C2c(cc1)ccc1Cl

InChI

InChI=1S/C22H19ClN4OS/c23-16-11-9-15(10-12-16)20-19-17(7-4-8-18(19)28)24-21-25-22(26-27(20)21)29-13-14-5-2-1-3-6-14/h1-3,5-6,9-12,20H,4,7-8,13H2,(H,24,25,26)/t20-/m0/s1

InChI Key

YGULKYYUUCBTBK-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04457005

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.937

Distribution Coefficient, logD

4.875

Water Solubility, LogSw

-5.38

Polar Surface Area

49.067

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

C118-0048 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C118-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C118-0048?
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What is the minimum amount of C118-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0048
  • 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 C118-0048 available by request