8013-4537 Screening compound: 4-(1-naphthyl)-5-(3-pyridyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

8013-4537 Screening compound: 4-(1-naphthyl)-5-(3-pyridyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
8013-4537 Screening compound: 4-(1-naphthyl)-5-(3-pyridyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4537
4-(1-naphthyl)-5-(3-pyridyl)-2,4-dihydro-3H-1,2,4-triazole-3-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

8013-4537

Molecular Formula

C17H12N4S (C17 H12 N4 S)

Compound Name

4-(1-naphthyl)-5-(3-pyridyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

IUPAC name

4-(naphthalen-1-yl)-3-(pyridin-3-yl)-45-dihydro-1H-124-triazole-5-thione

SMILES

S=C(NN=C1c2cnccc2)N1c1cccc2ccccc12

InChI

InChI=1S/C17H12N4S/c22-17-20-19-16(13-7-4-10-18-11-13)21(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,20,22)

InChI Key

VBWXCXRWTDDZNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03299377

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.465

Distribution Coefficient, logD

1.481

Water Solubility, LogSw

-3.54

Polar Surface Area

35.919

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

8.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8013-4537 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-4537 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4537?
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What is the minimum amount of 8013-4537 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4537
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4537
  • 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 8013-4537 available by request