8012-5859 Screening compound: methyl 3-({[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate

8012-5859 Screening compound: methyl 3-({[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate
8012-5859 Screening compound: methyl 3-({[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5859
methyl 3-({[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate

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

8012-5859

Molecular Formula

C21H17N3O3S (C21 H17 N3 O3 S)

Compound Name

methyl 3-({[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate

IUPAC name

methyl 3-({[5-(furan-2-yl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}methyl)benzoate

SMILES

COC(c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1)=O

InChI

InChI=1S/C21H17N3O3S/c1-26-20(25)16-8-5-7-15(13-16)14-28-21-23-22-19(18-11-6-12-27-18)24(21)17-9-3-2-4-10-17/h2-13H,14H2,1H3

InChI Key

WPBWTLIGRHVFAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01141238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.202

Distribution Coefficient, logD

4.202

Water Solubility, LogSw

-4.41

Polar Surface Area

54.465

Acid Dissociation Constant (pKa)

24.52

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

8012-5859 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8012-5859 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5859?
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What is the minimum amount of 8012-5859 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5859
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5859
  • 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 8012-5859 available by request