8017-3944 Screening compound: 4-({[5-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propyl-2-furonitrile

8017-3944 Screening compound: 4-({[5-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propyl-2-furonitrile
8017-3944 Screening compound: 4-({[5-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propyl-2-furonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3944
4-({[5-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propyl-2-furonitrile

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

8017-3944

Molecular Formula

C21H20N6OS (C21 H20 N6 OS)

Compound Name

4-({[5-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propyl-2-furonitrile

IUPAC name

4-({[5-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}methyl)-5-propylfuran-2-carbonitrile

SMILES

CCCc1c(CSc2nnc(-c3n[nH]c(C)c3)n2-c2ccccc2)cc(C#N)o1

InChI

InChI=1S/C21H20N6OS/c1-3-7-19-15(11-17(12-22)28-19)13-29-21-26-25-20(18-10-14(2)23-24-18)27(21)16-8-5-4-6-9-16/h4-6,8-11H,3,7,13H2,1-2H3,(H,23,24)

InChI Key

AVRIJVIUCBFVKG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.443

Distribution Coefficient, logD

4.443

Water Solubility, LogSw

-4.29

Polar Surface Area

71.581

Acid Dissociation Constant (pKa)

14.59

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.81

8017-3944 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8017-3944 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3944?
Check Price and Availability of 8017-3944, 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 8017-3944 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3944
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3944
  • 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 8017-3944 available by request