8012-7781 Screening compound: 5-{[(2-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole

8012-7781 Screening compound: 5-{[(2-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole
8012-7781 Screening compound: 5-{[(2-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7781
5-{[(2-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole

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

8012-7781

Molecular Formula

C9H8ClN3S (C9 H8 ClN3 S)

Compound Name

5-{[(2-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole

IUPAC name

5-{[(2-chlorophenyl)methyl]sulfanyl}-1H-124-triazole

SMILES

Clc1c(CSc2ncn[nH]2)cccc1

InChI

InChI=1S/C9H8ClN3S/c10-8-4-2-1-3-7(8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)

InChI Key

VFVGHCLXBZSMAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01911773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

225.7

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.540

Distribution Coefficient, logD

2.316

Water Solubility, LogSw

-3.06

Polar Surface Area

34.392

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

8012-7781 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8012-7781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7781?
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What is the minimum amount of 8012-7781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7781
  • 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 8012-7781 available by request