S564-0012 Screening compound: 3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butan-1-one

S564-0012 Screening compound: 3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butan-1-one
S564-0012 Screening compound: 3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S564-0012
3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butan-1-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

S564-0012

Molecular Formula

C14H24N4O (C14 H24 N4 O)

Compound Name

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

IUPAC name

3-methyl-1-{4-[(5-methyl-4H-124-triazol-3-yl)methyl]piperidin-1-yl}butan-1-one

SMILES

CC(C)CC(N1CCC(Cc2nnc(C)[nH]2)CC1)=O

InChI

InChI=1S/C14H24N4O/c1-10(2)8-14(19)18-6-4-12(5-7-18)9-13-15-11(3)16-17-13/h10,12H,4-9H2,1-3H3,(H,15,16,17)

InChI Key

CFHDNELQNVNNTD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31961162

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.670

Distribution Coefficient, logD

1.665

Water Solubility, LogSw

-1.96

Polar Surface Area

51.019

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

4.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

78.57

S564-0012 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S564-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S564-0012?
Check Price and Availability of S564-0012, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S564-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S564-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S564-0012
  • 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 S564-0012 available by request