8016-6129 Screening compound: 4-[(2-{[4-phenyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid

8016-6129 Screening compound: 4-[(2-{[4-phenyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
8016-6129 Screening compound: 4-[(2-{[4-phenyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6129
4-[(2-{[4-phenyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid

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

8016-6129

Molecular Formula

C22H17N5O3S (C22 H17 N5 O3 S)

Compound Name

4-[(2-{[4-phenyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid

IUPAC name

n/a

SMILES

OC(c(cc1)ccc1NC(CSc1nnc(-c2ccncc2)n1-c1ccccc1)=O)=O

InChI

InChI=1S/C22H17N5O3S/c28-19(24-17-8-6-16(7-9-17)21(29)30)14-31-22-26-25-20(15-10-12-23-13-11-15)27(22)18-4-2-1-3-5-18/h1-13H,14H2,(H,24,28)(H,29,30)

InChI Key

LJHHZRLAQHAREK-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.265

Distribution Coefficient, logD

0.870

Water Solubility, LogSw

-3.37

Polar Surface Area

85.698

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

References: we are preparing a list of scientific research reports with 8016-6129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6129?
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What is the minimum amount of 8016-6129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6129
  • 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 8016-6129 available by request