8017-8456 Screening compound: 3-benzyl-5-[(4-fluorobenzyl)sulfanyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

8017-8456 Screening compound: 3-benzyl-5-[(4-fluorobenzyl)sulfanyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
8017-8456 Screening compound: 3-benzyl-5-[(4-fluorobenzyl)sulfanyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8456
3-benzyl-5-[(4-fluorobenzyl)sulfanyl]-3,6-dihydro-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

8017-8456

Molecular Formula

C18H14FN5OS (C18 H14 FN5 OS)

Compound Name

3-benzyl-5-[(4-fluorobenzyl)sulfanyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

IUPAC name

3-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-3H6H7H-[123]triazolo[45-d]pyrimidin-7-one

SMILES

O=C1NC(SCc(cc2)ccc2F)=Nc2c1nnn2Cc1ccccc1

InChI

InChI=1S/C18H14FN5OS/c19-14-8-6-13(7-9-14)11-26-18-20-16-15(17(25)21-18)22-23-24(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,25)

InChI Key

KMGLDKQVUNEWJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.623

Distribution Coefficient, logD

2.393

Water Solubility, LogSw

-3.00

Polar Surface Area

61.184

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

8017-8456 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 8017-8456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8456?
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What is the minimum amount of 8017-8456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8456
  • 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 8017-8456 available by request