C066-5453 Screening compound: 3-{3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid

C066-5453 Screening compound: 3-{3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid
C066-5453 Screening compound: 3-{3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-5453
3-{3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid

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

C066-5453

Molecular Formula

C15H12FN5O5 (C15 H12 FN5 O5)

Compound Name

3-{3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid

IUPAC name

3-{3-[2-(4-fluorophenyl)-4-methyl-35-dioxo-2345-tetrahydro-124-triazin-6-yl]-124-oxadiazol-5-yl}propanoic acid

SMILES

CN(C(C(c1noc(CCC(O)=O)n1)=NN1c(cc2)ccc2F)=O)C1=O

InChI

InChI=1S/C15H12FN5O5/c1-20-14(24)12(13-17-10(26-19-13)6-7-11(22)23)18-21(15(20)25)9-4-2-8(16)3-5-9/h2-5H,6-7H2,1H3,(H,22,23)

InChI Key

OBJWWAURQGHVJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14716230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.29

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.286

Distribution Coefficient, logD

-1.554

Water Solubility, LogSw

-2.01

Polar Surface Area

102.009

Acid Dissociation Constant (pKa)

4.56

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C066-5453 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 C066-5453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-5453?
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What is the minimum amount of C066-5453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-5453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-5453
  • 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 C066-5453 available by request