8018-4109 Screening compound: bis(2H-1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol

8018-4109 Screening compound: bis(2H-1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol
8018-4109 Screening compound: bis(2H-1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-4109
bis(2H-1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol

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

8018-4109

Molecular Formula

C16H11N3O4S (C16 H11 N3 O4 S)

Compound Name

bis(2H-1,3-benzodioxol-5-yl)-4H-1,2,4-triazole-3-thiol

IUPAC name

bis(2H-13-benzodioxol-5-yl)-4H-124-triazole-3-thiol

SMILES

Sc1nnc(-c(cc2)cc3c2OCO3)n1-c(cc1)cc2c1OCO2

InChI

InChI=1S/C16H11N3O4S/c24-16-18-17-15(9-1-3-11-13(5-9)22-7-20-11)19(16)10-2-4-12-14(6-10)23-8-21-12/h1-6H,7-8H2,(H,18,24)

InChI Key

ARLDRGKIAIQBBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07658567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.35

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

3.162

Distribution Coefficient, logD

1.620

Water Solubility, LogSw

-3.17

Polar Surface Area

57.689

Acid Dissociation Constant (pKa)

5.87

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8018-4109 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8018-4109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-4109?
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What is the minimum amount of 8018-4109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-4109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-4109
  • 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 8018-4109 available by request