8018-5361 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-5-(3-cyclopropyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol

8018-5361 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-5-(3-cyclopropyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
8018-5361 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-5-(3-cyclopropyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-5361
4-(2H-1,3-benzodioxol-5-yl)-5-(3-cyclopropyl-1H-pyrazol-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

8018-5361

Molecular Formula

C15H13N5O2S (C15 H13 N5 O2 S)

Compound Name

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

IUPAC name

4-(2H-13-benzodioxol-5-yl)-5-(3-cyclopropyl-1H-pyrazol-5-yl)-4H-124-triazole-3-thiol

SMILES

Sc1nnc(-c2cc(C3CC3)n[nH]2)n1-c(cc1)cc2c1OCO2

InChI

InChI=1S/C15H13N5O2S/c23-15-19-18-14(11-6-10(16-17-11)8-1-2-8)20(15)9-3-4-12-13(5-9)22-7-21-12/h3-6,8H,1-2,7H2,(H,16,17)(H,19,23)

InChI Key

LCEHGHOOYVBORD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07800365

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

327.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.773

Distribution Coefficient, logD

1.882

Water Solubility, LogSw

-3.11

Polar Surface Area

63.586

Acid Dissociation Constant (pKa)

6.57

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

8018-5361 in Drug Discovery

Included in Screening Libraries

Anti-HIV1 Library (19540 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8018-5361 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-5361?
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What is the minimum amount of 8018-5361 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-5361
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-5361
  • 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 8018-5361 available by request