4644-0131 Screening compound: 2-[(3-octyl-1H-1,2,4-triazol-5-yl)sulfanyl]propanoic acid

4644-0131 Screening compound: 2-[(3-octyl-1H-1,2,4-triazol-5-yl)sulfanyl]propanoic acid
4644-0131 Screening compound: 2-[(3-octyl-1H-1,2,4-triazol-5-yl)sulfanyl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4644-0131
2-[(3-octyl-1H-1,2,4-triazol-5-yl)sulfanyl]propanoic 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

4644-0131

Molecular Formula

C13H23N3O2S (C13 H23 N3 O2 S)

Compound Name

2-[(3-octyl-1H-1,2,4-triazol-5-yl)sulfanyl]propanoic acid

IUPAC name

2-[(3-octyl-1H-124-triazol-5-yl)sulfanyl]propanoic acid

SMILES

CCCCCCCCc1n[nH]c(SC(C)C(O)=O)n1

InChI

InChI=1S/C13H23N3O2S/c1-3-4-5-6-7-8-9-11-14-13(16-15-11)19-10(2)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/m0/s1

InChI Key

OTTGZMFFWIHQPC-JTQLQIEISA-N

MDL Number (MFCD)

MFCD03192561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.724

Distribution Coefficient, logD

0.669

Water Solubility, LogSw

-3.63

Polar Surface Area

62.416

Acid Dissociation Constant (pKa)

4.35

Base Dissociation Constant (pKb)

4.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

76.90

4644-0131 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4644-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4644-0131?
Check Price and Availability of 4644-0131, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4644-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4644-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4644-0131
  • 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 4644-0131 available by request