4298-0452 Screening compound: methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate

4298-0452 Screening compound: methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
4298-0452 Screening compound: methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4298-0452
methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-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

4298-0452

Molecular Formula

C11H13N3O3S (C11 H13 N3 O3 S)

Compound Name

methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate

IUPAC name

methyl 5-{[(5-ethyl-4H-124-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate

SMILES

CCc([nH]1)nnc1SCc1ccc(C(OC)=O)o1

InChI

InChI=1S/C11H13N3O3S/c1-3-9-12-11(14-13-9)18-6-7-4-5-8(17-7)10(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13,14)

InChI Key

MRUVLQCYECBYFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02856707

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

267.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.661

Distribution Coefficient, logD

1.316

Water Solubility, LogSw

-2.32

Polar Surface Area

62.751

Acid Dissociation Constant (pKa)

8.56

Base Dissociation Constant (pKb)

5.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.36

4298-0452 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4298-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4298-0452?
Check Price and Availability of 4298-0452, 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 4298-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4298-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4298-0452
  • 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 4298-0452 available by request