C795-2281 Screening compound: 3-{[(3-fluorophenyl)methyl]sulfanyl}-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

C795-2281 Screening compound: 3-{[(3-fluorophenyl)methyl]sulfanyl}-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
C795-2281 Screening compound: 3-{[(3-fluorophenyl)methyl]sulfanyl}-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C795-2281
3-{[(3-fluorophenyl)methyl]sulfanyl}-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2,3,4,5-tetrahydro-1,2,4-triazin-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

C795-2281

Molecular Formula

C23H25FN4O2S (C23 H25 FN4 O2 S)

Compound Name

3-{[(3-fluorophenyl)methyl]sulfanyl}-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

IUPAC name

3-{[(3-fluorophenyl)methyl]sulfanyl}-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2345-tetrahydro-124-triazin-5-one

SMILES

O=C(CCC(C(N1c2ccccc2)=O)=NNC1SCc1cc(F)ccc1)N1CCCC1

InChI

InChI=1S/C23H25FN4O2S/c24-18-8-6-7-17(15-18)16-31-23-26-25-20(11-12-21(29)27-13-4-5-14-27)22(30)28(23)19-9-2-1-3-10-19/h1-3,6-10,15,23,26H,4-5,11-14,16H2/t23-/m0/s1

InChI Key

LJPNJKNFRWLWFX-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14797370

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.426

Distribution Coefficient, logD

3.420

Water Solubility, LogSw

-3.79

Polar Surface Area

54.099

Acid Dissociation Constant (pKa)

9.23

Base Dissociation Constant (pKb)

1.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

C795-2281 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C795-2281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C795-2281?
Check Price and Availability of C795-2281, 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 C795-2281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C795-2281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C795-2281
  • 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 C795-2281 available by request