8017-9295 Screening compound: 4-amino-3-{2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl}-1,2,5-oxadiazol-2-ium-2-olate

8017-9295 Screening compound: 4-amino-3-{2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl}-1,2,5-oxadiazol-2-ium-2-olate
8017-9295 Screening compound: 4-amino-3-{2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl}-1,2,5-oxadiazol-2-ium-2-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9295
4-amino-3-{2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl}-1,2,5-oxadiazol-2-ium-2-olate

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

8017-9295

Molecular Formula

C13H10N6O3S (C13 H10 N6 O3 S)

Compound Name

4-amino-3-{2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl}-1,2,5-oxadiazol-2-ium-2-olate

IUPAC name

4-amino-3-{2-[(6-phenyl-124-triazin-3-yl)sulfanyl]acetyl}-125-oxadiazol-2-ium-2-olate

SMILES

Nc1no[n+]([O-])c1C(CSc(nc1)nnc1-c1ccccc1)=O

InChI

InChI=1S/C13H10N6O3S/c14-12-11(19(21)22-18-12)10(20)7-23-13-15-6-9(16-17-13)8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,18)

InChI Key

PSSIUCIZUJTLRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06619311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.33

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.009

Distribution Coefficient, logD

1.009

Water Solubility, LogSw

-1.89

Polar Surface Area

104.842

Acid Dissociation Constant (pKa)

12.84

Base Dissociation Constant (pKb)

-2.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

8017-9295 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 8017-9295 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-9295?
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What is the minimum amount of 8017-9295 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9295
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9295
  • 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 8017-9295 available by request