8009-9993 Screening compound: 3-[(3,4-dimethylphenoxy)methyl]-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

8009-9993 Screening compound: 3-[(3,4-dimethylphenoxy)methyl]-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
8009-9993 Screening compound: 3-[(3,4-dimethylphenoxy)methyl]-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-9993
3-[(3,4-dimethylphenoxy)methyl]-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-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

8009-9993

Molecular Formula

C20H28N4O3S (C20 H28 N4 O3 S)

Compound Name

3-[(3,4-dimethylphenoxy)methyl]-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

IUPAC name

3-[(34-dimethylphenoxy)methyl]-1-({14-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-45-dihydro-1H-124-triazole-5-thione

SMILES

Cc(cc1)c(C)cc1OCC(N1C)=NN(CN(CC2)CCC22OCCO2)C1=S

InChI

InChI=1S/C20H28N4O3S/c1-15-4-5-17(12-16(15)2)25-13-18-21-24(19(28)22(18)3)14-23-8-6-20(7-9-23)26-10-11-27-20/h4-5,12H,6-11,13-14H2,1-3H3

InChI Key

ZOUZOGOUNLSFQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01809878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.897

Distribution Coefficient, logD

-0.640

Water Solubility, LogSw

-3.10

Polar Surface Area

46.094

Acid Dissociation Constant (pKa)

23.33

Base Dissociation Constant (pKb)

10.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

References: we are preparing a list of scientific research reports with 8009-9993 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-9993
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-9993
  • 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 8009-9993 available by request