8008-5016 Screening compound: 2-{[6-methoxy-3,4-dihydro-1(2H)-quinolinyl]methyl}-5-(3-methoxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

8008-5016 Screening compound: 2-{[6-methoxy-3,4-dihydro-1(2H)-quinolinyl]methyl}-5-(3-methoxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
8008-5016 Screening compound: 2-{[6-methoxy-3,4-dihydro-1(2H)-quinolinyl]methyl}-5-(3-methoxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-5016
2-{[6-methoxy-3,4-dihydro-1(2H)-quinolinyl]methyl}-5-(3-methoxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

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

8008-5016

Molecular Formula

C21H24N4O2S (C21 H24 N4 O2 S)

Compound Name

2-{[6-methoxy-3,4-dihydro-1(2H)-quinolinyl]methyl}-5-(3-methoxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

IUPAC name

1-[(6-methoxy-1234-tetrahydroquinolin-1-yl)methyl]-3-(3-methoxyphenyl)-4-methyl-45-dihydro-1H-124-triazole-5-thione

SMILES

CN(C(c1cc(OC)ccc1)=NN1CN(CCC2)c(cc3)c2cc3OC)C1=S

InChI

InChI=1S/C21H24N4O2S/c1-23-20(16-6-4-8-17(13-16)26-2)22-25(21(23)28)14-24-11-5-7-15-12-18(27-3)9-10-19(15)24/h4,6,8-10,12-13H,5,7,11,14H2,1-3H3

InChI Key

XYPCOYXFAZFMHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.060

Distribution Coefficient, logD

3.969

Water Solubility, LogSw

-4.28

Polar Surface Area

38.220

Acid Dissociation Constant (pKa)

26.00

Base Dissociation Constant (pKb)

9.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

8008-5016 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8008-5016 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8008-5016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-5016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-5016
  • 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 8008-5016 available by request