C118-0087 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C118-0087 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C118-0087 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-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 C118-0087
2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-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

C118-0087

Molecular Formula

C22H18ClN5O3S (C22 H18 ClN5 O3 S)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

[O-][N+](c1ccc(C(C(C(CCC2)=O)=C2Nc2n3)n2nc3SCc(cccc2)c2Cl)cc1)=O

InChI

InChI=1S/C22H18ClN5O3S/c23-16-5-2-1-4-14(16)12-32-22-25-21-24-17-6-3-7-18(29)19(17)20(27(21)26-22)13-8-10-15(11-9-13)28(30)31/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,24,25,26)/t20-/m0/s1

InChI Key

MTMHLBUMIPKBPR-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04457037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.94

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.204

Distribution Coefficient, logD

5.142

Water Solubility, LogSw

-5.85

Polar Surface Area

82.448

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

C118-0087 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 C118-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C118-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0087
  • 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 C118-0087 available by request