V008-8747 Screening compound: 3-(3,5-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

V008-8747 Screening compound: 3-(3,5-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
V008-8747 Screening compound: 3-(3,5-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-8747
3-(3,5-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

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

V008-8747

Molecular Formula

C21H23N3O2S (C21 H23 N3 O2 S)

Compound Name

3-(3,5-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

IUPAC name

3-(35-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-124-triazole

SMILES

Cc1c(CSc2nnc(-c3cc(OC)cc(OC)c3)n2CC=C)cccc1

InChI

InChI=1S/C21H23N3O2S/c1-5-10-24-20(17-11-18(25-3)13-19(12-17)26-4)22-23-21(24)27-14-16-9-7-6-8-15(16)2/h5-9,11-13H,1,10,14H2,2-4H3

InChI Key

DPPZRTWYAJFADF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19843546

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

381.5

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

5.410

Distribution Coefficient, logD

5.410

Water Solubility, LogSw

-5.46

Polar Surface Area

39.307

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

4.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

V008-8747 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 V008-8747 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-8747?
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What is the minimum amount of V008-8747 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-8747
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-8747
  • 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 V008-8747 available by request