8015-9713 Screening compound: ethyl (E)-3-amino-2-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-butenoate

8015-9713 Screening compound: ethyl (E)-3-amino-2-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-butenoate
8015-9713 Screening compound: ethyl (E)-3-amino-2-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-butenoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-9713
ethyl (E)-3-amino-2-{2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-butenoate

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

8015-9713

Molecular Formula

C22H22N4O3S (C22 H22 N4 O3 S)

Compound Name

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

IUPAC name

ethyl (2E)-3-amino-2-{2-[(45-diphenyl-4H-124-triazol-3-yl)sulfanyl]acetyl}but-2-enoate

SMILES

CCOC(/C(/C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)=O)=C(\C)/N)=O

InChI

InChI=1S/C22H22N4O3S/c1-3-29-21(28)19(15(2)23)18(27)14-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13H,3,14,23H2,1-2H3

InChI Key

MEVLAWCYBSNLIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05259442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.653

Distribution Coefficient, logD

3.643

Water Solubility, LogSw

-3.86

Polar Surface Area

79.511

Acid Dissociation Constant (pKa)

9.00

Base Dissociation Constant (pKb)

6.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.18

References: we are preparing a list of scientific research reports with 8015-9713 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-9713?
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What is the minimum amount of 8015-9713 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-9713
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-9713
  • 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 8015-9713 available by request