6529-0214 Screening compound: 5-(benzylsulfanyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-1H-1,2,4-triazole

6529-0214 Screening compound: 5-(benzylsulfanyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-1H-1,2,4-triazole
6529-0214 Screening compound: 5-(benzylsulfanyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 6529-0214
5-(benzylsulfanyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-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

6529-0214

Molecular Formula

C21H17N3O2S2 (C21 H17 N3 O2 S2)

Compound Name

5-(benzylsulfanyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-1H-1,2,4-triazole

IUPAC name

5-(benzylsulfanyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-1H-124-triazole

SMILES

COc(cc1)ccc1-c1nn(C(c2cccs2)=O)c(SCc2ccccc2)n1

InChI

InChI=1S/C21H17N3O2S2/c1-26-17-11-9-16(10-12-17)19-22-21(28-14-15-6-3-2-4-7-15)24(23-19)20(25)18-8-5-13-27-18/h2-13H,14H2,1H3

InChI Key

DSXPGSWFSMGKJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04321599

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.079

Distribution Coefficient, logD

5.079

Water Solubility, LogSw

-4.95

Polar Surface Area

45.958

Acid Dissociation Constant (pKa)

24.40

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

6529-0214 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 6529-0214 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6529-0214?
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What is the minimum amount of 6529-0214 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6529-0214
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6529-0214
  • 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 6529-0214 available by request