8009-3821 Screening compound: 2-[3-(4-methoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

8009-3821 Screening compound: 2-[3-(4-methoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
8009-3821 Screening compound: 2-[3-(4-methoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-3821
2-[3-(4-methoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

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

8009-3821

Molecular Formula

C16H17N3O4S (C16 H17 N3 O4 S)

Compound Name

2-[3-(4-methoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

IUPAC name

2-[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-45-dihydro-1H-124-triazol-1-yl]-68-dioxabicyclo[3.2.1]octan-4-one

SMILES

CN(C(c(cc1)ccc1OC)=NN1C(CC2=O)C3OC2OC3)C1=S

InChI

InChI=1S/C16H17N3O4S/c1-18-14(9-3-5-10(21-2)6-4-9)17-19(16(18)24)11-7-12(20)15-22-8-13(11)23-15/h3-6,11,13,15H,7-8H2,1-2H3

InChI Key

WRMVYVASKKHCME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01571847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.454

Distribution Coefficient, logD

1.454

Water Solubility, LogSw

-2.06

Polar Surface Area

55.157

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

2.99

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

43.75

8009-3821 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 8009-3821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-3821?
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What is the minimum amount of 8009-3821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-3821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-3821
  • 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 8009-3821 available by request