8016-6235 Screening compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-pyridyl)-4H-1,2,4-triazol-3-ylhydrosulfide

8016-6235 Screening compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-pyridyl)-4H-1,2,4-triazol-3-ylhydrosulfide
8016-6235 Screening compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-pyridyl)-4H-1,2,4-triazol-3-ylhydrosulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6235
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-pyridyl)-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

8016-6235

Molecular Formula

C15H12N4O2S (C15 H12 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Sc1nnc(-c2ccncc2)n1-c(cc1)cc2c1OCCO2

InChI

InChI=1S/C15H12N4O2S/c22-15-18-17-14(10-3-5-16-6-4-10)19(15)11-1-2-12-13(9-11)21-8-7-20-12/h1-6,9H,7-8H2,(H,18,22)

InChI Key

UOTKNTJZPGWBDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04158160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.132

Distribution Coefficient, logD

-0.411

Water Solubility, LogSw

-1.35

Polar Surface Area

48.709

Acid Dissociation Constant (pKa)

5.87

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.33

8016-6235 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-6235 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6235?
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What is the minimum amount of 8016-6235 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6235
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6235
  • 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 8016-6235 available by request