C066-5455 Screening compound: 3-{3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid

C066-5455 Screening compound: 3-{3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl}propanoic acid
C066-5455 Screening compound: 3-{3-[4-ethyl-2-(4-methylphenyl)-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 C066-5455
3-{3-[4-ethyl-2-(4-methylphenyl)-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

C066-5455

Molecular Formula

C17H17N5O5 (C17 H17 N5 O5)

Compound Name

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

SMILES

CCN(C(C(c1noc(CCC(O)=O)n1)=NN1c2ccc(C)cc2)=O)C1=O

InChI

InChI=1S/C17H17N5O5/c1-3-21-16(25)14(15-18-12(27-20-15)8-9-13(23)24)19-22(17(21)26)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,23,24)

InChI Key

UTEXHJSYWPJCTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14716232

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.35

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.899

Distribution Coefficient, logD

-0.941

Water Solubility, LogSw

-2.28

Polar Surface Area

101.968

Acid Dissociation Constant (pKa)

4.56

Base Dissociation Constant (pKb)

1.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

References: we are preparing a list of scientific research reports with C066-5455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-5455?
Check Price and Availability of C066-5455, 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 C066-5455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-5455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-5455
  • 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 C066-5455 available by request