2219-0066 Screening compound: 2-{[4-(2-methylprop-2-en-1-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

2219-0066 Screening compound: 2-{[4-(2-methylprop-2-en-1-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
2219-0066 Screening compound: 2-{[4-(2-methylprop-2-en-1-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2219-0066
2-{[4-(2-methylprop-2-en-1-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic 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

2219-0066

Molecular Formula

C14H15N3O2S (C14 H15 N3 O2 S)

Compound Name

2-{[4-(2-methylprop-2-en-1-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

IUPAC name

2-{[4-(2-methylprop-2-en-1-yl)-5-phenyl-4H-124-triazol-3-yl]sulfanyl}acetic acid

SMILES

CC(Cn1c(SCC(O)=O)nnc1-c1ccccc1)=C

InChI

InChI=1S/C14H15N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)

InChI Key

BLIXVEGJBBELRE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01116580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.604

Distribution Coefficient, logD

-0.688

Water Solubility, LogSw

-2.67

Polar Surface Area

52.896

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

2219-0066 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 2219-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2219-0066?
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What is the minimum amount of 2219-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2219-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2219-0066
  • 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 2219-0066 available by request