8017-3942 Screening compound: 4-({[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propylfuran-2-carbonitrile

8017-3942 Screening compound: 4-({[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propylfuran-2-carbonitrile
8017-3942 Screening compound: 4-({[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propylfuran-2-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3942
4-({[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5-propylfuran-2-carbonitrile

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

8017-3942

Molecular Formula

C21H18N4OS2 (C21 H18 N4 OS2)

Compound Name

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

IUPAC name

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

SMILES

CCCc1c(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc(C#N)o1

InChI

InChI=1S/C21H18N4OS2/c1-2-7-18-15(12-17(13-22)26-18)14-28-21-24-23-20(19-10-6-11-27-19)25(21)16-8-4-3-5-9-16/h3-6,8-12H,2,7,14H2,1H3

InChI Key

PNEITFCXBKAUSL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016481

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.383

Distribution Coefficient, logD

5.383

Water Solubility, LogSw

-5.46

Polar Surface Area

50.032

Acid Dissociation Constant (pKa)

25.73

Base Dissociation Constant (pKb)

4.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.05

8017-3942 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-3942 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3942?
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What is the minimum amount of 8017-3942 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3942
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3942
  • 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 8017-3942 available by request