C202-1439 Screening compound: ethyl 7-(4-chlorophenyl)-5-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C202-1439 Screening compound: ethyl 7-(4-chlorophenyl)-5-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
C202-1439 Screening compound: ethyl 7-(4-chlorophenyl)-5-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-1439
ethyl 7-(4-chlorophenyl)-5-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-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

C202-1439

Molecular Formula

C22H20ClN5O4S (C22 H20 ClN5 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C1=C(C)Nc2nc(SCc(cc3)ccc3[N+]([O-])=O)nn2C1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C22H20ClN5O4S/c1-3-32-20(29)18-13(2)24-21-25-22(33-12-14-4-10-17(11-5-14)28(30)31)26-27(21)19(18)15-6-8-16(23)9-7-15/h4-11,19H,3,12H2,1-2H3,(H,24,25,26)/t19-/m0/s1

InChI Key

JTEGASJDKOTMLC-IBGZPJMESA-N

MDL Number (MFCD)

MFCD05717508

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.95

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

5.137

Distribution Coefficient, logD

5.036

Water Solubility, LogSw

-5.76

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

C202-1439 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 C202-1439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-1439?
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What is the minimum amount of C202-1439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-1439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-1439
  • 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 C202-1439 available by request