8013-1602 Screening compound: 3-(4-chlorophenyl)-2-(4-nitrophenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione

8013-1602 Screening compound: 3-(4-chlorophenyl)-2-(4-nitrophenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione
8013-1602 Screening compound: 3-(4-chlorophenyl)-2-(4-nitrophenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1602
3-(4-chlorophenyl)-2-(4-nitrophenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione

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

8013-1602

Molecular Formula

C17H15ClN4O2S (C17 H15 ClN4 O2 S)

Compound Name

3-(4-chlorophenyl)-2-(4-nitrophenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione

IUPAC name

3-(4-chlorophenyl)-2-(4-nitrophenyl)-hexahydropyrazolo[12-a][124]triazole-1-thione

SMILES

[O-][N+](c(cc1)ccc1N(C(c(cc1)ccc1Cl)N1N2CCC1)C2=S)=O

InChI

InChI=1S/C17H15ClN4O2S/c18-13-4-2-12(3-5-13)16-19-10-1-11-20(19)17(25)21(16)14-6-8-15(9-7-14)22(23)24/h2-9,16H,1,10-11H2/t16-/m0/s1

InChI Key

JQJLICSRVGZSCX-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03409442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.85

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.982

Distribution Coefficient, logD

3.982

Water Solubility, LogSw

-4.80

Polar Surface Area

43.314

Acid Dissociation Constant (pKa)

27.67

Base Dissociation Constant (pKb)

1.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.53

8013-1602 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-1602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1602?
Check Price and Availability of 8013-1602, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-1602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1602
  • 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 8013-1602 available by request