8016-1143 Screening compound: 2-methyl-3-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione

8016-1143 Screening compound: 2-methyl-3-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione
8016-1143 Screening compound: 2-methyl-3-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1143
2-methyl-3-phenyltetrahydro-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

8016-1143

Molecular Formula

C12H15N3S (C12 H15 N3 S)

Compound Name

2-methyl-3-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione

IUPAC name

2-methyl-3-phenyl-hexahydropyrazolo[12-a][124]triazole-1-thione

SMILES

CN(C(c1ccccc1)N1N2CCC1)C2=S

InChI

InChI=1S/C12H15N3S/c1-13-11(10-6-3-2-4-7-10)14-8-5-9-15(14)12(13)16/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m1/s1

InChI Key

SAFCXZRPYXDXJO-LLVKDONJSA-N

MDL Number (MFCD)

MFCD04375529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

233.34

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.831

Distribution Coefficient, logD

1.831

Water Solubility, LogSw

-1.83

Polar Surface Area

10.581

Acid Dissociation Constant (pKa)

27.67

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

8016-1143 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8016-1143 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1143?
Check Price and Availability of 8016-1143, 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 8016-1143 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1143
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1143
  • 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 8016-1143 available by request