S794-0173 Screening compound: 1,3-dimethyl-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

S794-0173 Screening compound: 1,3-dimethyl-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
S794-0173 Screening compound: 1,3-dimethyl-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S794-0173
1,3-dimethyl-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-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

S794-0173

Molecular Formula

C15H22N4O2 (C15 H22 N4 O2)

Compound Name

1,3-dimethyl-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

13-dimethyl-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-45-dihydro-1H-124-triazol-5-one

SMILES

Cc1ccc(CN(CC2)CCC2N(C(C)=NN2C)C2=O)o1

InChI

InChI=1S/C15H22N4O2/c1-11-4-5-14(21-11)10-18-8-6-13(7-9-18)19-12(2)16-17(3)15(19)20/h4-5,13H,6-10H2,1-3H3

InChI Key

GIHCXPKVWBMYSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32228157

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.032

Distribution Coefficient, logD

0.601

Water Solubility, LogSw

-2.05

Polar Surface Area

41.157

Acid Dissociation Constant (pKa)

24.32

Base Dissociation Constant (pKb)

8.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

S794-0173 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S794-0173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S794-0173?
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What is the minimum amount of S794-0173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S794-0173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S794-0173
  • 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 S794-0173 available by request