8009-9995 Screening compound: 3-(2-chlorophenyl)-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

8009-9995 Screening compound: 3-(2-chlorophenyl)-1-({1,4-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
8009-9995 Screening compound: 3-(2-chlorophenyl)-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 8009-9995
3-(2-chlorophenyl)-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

8009-9995

Molecular Formula

C17H21ClN4O2S (C17 H21 ClN4 O2 S)

Compound Name

3-(2-chlorophenyl)-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-(2-chlorophenyl)-1-({14-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)-4-methyl-45-dihydro-1H-124-triazole-5-thione

SMILES

CN(C(c(cccc1)c1Cl)=NN1CN(CC2)CCC22OCCO2)C1=S

InChI

InChI=1S/C17H21ClN4O2S/c1-20-15(13-4-2-3-5-14(13)18)19-22(16(20)25)12-21-8-6-17(7-9-21)23-10-11-24-17/h2-5H,6-12H2,1H3

InChI Key

FOZPCMCUWMMSCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01809856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.573

Distribution Coefficient, logD

0.777

Water Solubility, LogSw

-3.41

Polar Surface Area

38.739

Acid Dissociation Constant (pKa)

27.17

Base Dissociation Constant (pKb)

9.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.90

8009-9995 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8009-9995 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-9995?
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What is the minimum amount of 8009-9995 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-9995
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-9995
  • 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 8009-9995 available by request