Y042-7124 Screening compound: 1-[3-(methylsulfanyl)phenyl]-5-oxo-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]-3-pyrrolidinecarboxamide

Y042-7124 Screening compound: 1-[3-(methylsulfanyl)phenyl]-5-oxo-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]-3-pyrrolidinecarboxamide
Y042-7124 Screening compound: 1-[3-(methylsulfanyl)phenyl]-5-oxo-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]-3-pyrrolidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-7124
1-[3-(methylsulfanyl)phenyl]-5-oxo-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]-3-pyrrolidinecarboxamide

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

Y042-7124

Molecular Formula

C20H19N5O2S (C20 H19 N5 O2 S)

Compound Name

1-[3-(methylsulfanyl)phenyl]-5-oxo-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]-3-pyrrolidinecarboxamide

IUPAC name

1-[3-(methylsulfanyl)phenyl]-5-oxo-N-[3-(1H-124-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide

SMILES

CSc1cc(N(CC(C2)C(Nc3cc(-c4n[nH]cn4)ccc3)=O)C2=O)ccc1

InChI

InChI=1S/C20H19N5O2S/c1-28-17-7-3-6-16(10-17)25-11-14(9-18(25)26)20(27)23-15-5-2-4-13(8-15)19-21-12-22-24-19/h2-8,10,12,14H,9,11H2,1H3,(H,23,27)(H,21,22,24)/t14-/m1/s1

InChI Key

QMTWJHNBDGAWHB-CQSZACIVSA-N

MDL Number (MFCD)

MFCD28367045

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.219

Distribution Coefficient, logD

2.216

Water Solubility, LogSw

-2.97

Polar Surface Area

75.511

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

0.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

Y042-7124 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 Y042-7124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-7124?
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What is the minimum amount of Y042-7124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-7124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-7124
  • 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 Y042-7124 available by request