D419-0018 Screening compound: ethyl 4-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate

D419-0018 Screening compound: ethyl 4-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate
D419-0018 Screening compound: ethyl 4-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D419-0018
ethyl 4-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazine-1-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

D419-0018

Molecular Formula

C23H25N5O3S (C23 H25 N5 O3 S)

Compound Name

ethyl 4-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{2-[(45-diphenyl-4H-124-triazol-3-yl)sulfanyl]acetyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)=O)=O

InChI

InChI=1S/C23H25N5O3S/c1-2-31-23(30)27-15-13-26(14-16-27)20(29)17-32-22-25-24-21(18-9-5-3-6-10-18)28(22)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3

InChI Key

QZDYHKDGWNTRHY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07240777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.362

Distribution Coefficient, logD

3.362

Water Solubility, LogSw

-3.38

Polar Surface Area

63.885

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

D419-0018 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with D419-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D419-0018?
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What is the minimum amount of D419-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D419-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D419-0018
  • 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 D419-0018 available by request