C202-0552 Screening compound: ethyl 2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C202-0552 Screening compound: ethyl 2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
C202-0552 Screening compound: ethyl 2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-0552
ethyl 2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

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

C202-0552

Molecular Formula

C22H21N5O4S (C22 H21 N5 O4 S)

Compound Name

ethyl 2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

IUPAC name

ethyl 2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxylate

SMILES

CCOC(C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C22H21N5O4S/c1-3-31-20(28)18-14(2)23-21-24-22(32-13-15-7-5-4-6-8-15)25-26(21)19(18)16-9-11-17(12-10-16)27(29)30/h4-12,19H,3,13H2,1-2H3,(H,23,24,25)/t19-/m0/s1

InChI Key

VHERMKIQOSCTNL-IBGZPJMESA-N

MDL Number (MFCD)

MFCD05717486

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.542

Distribution Coefficient, logD

4.441

Water Solubility, LogSw

-4.30

Polar Surface Area

89.635

Acid Dissociation Constant (pKa)

7.98

Base Dissociation Constant (pKb)

-3.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

C202-0552 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 C202-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-0552?
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What is the minimum amount of C202-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-0552
  • 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 C202-0552 available by request