8016-6234 Screening compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-ylhydrosulfide

8016-6234 Screening compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-ylhydrosulfide
8016-6234 Screening compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-ylhydrosulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6234
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-ylhydrosulfide

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

8016-6234

Molecular Formula

C14H11N5O2S (C14 H11 N5 O2 S)

Compound Name

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-ylhydrosulfide

IUPAC name

4-(23-dihydro-14-benzodioxin-6-yl)-5-(pyrazin-2-yl)-4H-124-triazole-3-thiol

SMILES

Sc1nnc(-c2nccnc2)n1-c(cc1)cc2c1OCCO2

InChI

InChI=1S/C14H11N5O2S/c22-14-18-17-13(10-8-15-3-4-16-10)19(14)9-1-2-11-12(7-9)21-6-5-20-11/h1-4,7-8H,5-6H2,(H,18,22)

InChI Key

NEFZOBKSKIBRRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04154645

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.372

Distribution Coefficient, logD

-0.762

Water Solubility, LogSw

-0.81

Polar Surface Area

57.847

Acid Dissociation Constant (pKa)

6.30

Base Dissociation Constant (pKb)

1.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.29

8016-6234 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-6234 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6234?
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What is the minimum amount of 8016-6234 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6234
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6234
  • 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 8016-6234 available by request