F830-0805 Screening compound: 3-[(2-methylphenyl)methyl]-6-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

F830-0805 Screening compound: 3-[(2-methylphenyl)methyl]-6-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
F830-0805 Screening compound: 3-[(2-methylphenyl)methyl]-6-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F830-0805
3-[(2-methylphenyl)methyl]-6-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-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

F830-0805

Molecular Formula

C22H16F3N7O3 (C22 H16 F3 N7 O3)

Compound Name

3-[(2-methylphenyl)methyl]-6-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

IUPAC name

3-[(2-methylphenyl)methyl]-6-({3-[4-(trifluoromethoxy)phenyl]-124-oxadiazol-5-yl}methyl)-3H6H7H-[123]triazolo[45-d]pyrimidin-7-one

SMILES

Cc1c(Cn2nnc3c2N=CN(Cc2nc(-c(cc4)ccc4OC(F)(F)F)no2)C3=O)cccc1

InChI

InChI=1S/C22H16F3N7O3/c1-13-4-2-3-5-15(13)10-32-20-18(28-30-32)21(33)31(12-26-20)11-17-27-19(29-35-17)14-6-8-16(9-7-14)34-22(23,24)25/h2-9,12H,10-11H2,1H3

InChI Key

XHOGNHLFPDEYJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16637223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.640

Distribution Coefficient, logD

4.640

Water Solubility, LogSw

-4.50

Polar Surface Area

90.302

Acid Dissociation Constant (pKa)

25.09

Base Dissociation Constant (pKb)

3.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

F830-0805 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F830-0805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F830-0805?
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What is the minimum amount of F830-0805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F830-0805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F830-0805
  • 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 F830-0805 available by request