5108-0564 Screening compound: 5-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)sulfanyl]-3-phenyl-2,3-dihydro-1,3,4-thiadiazole-2-thione

5108-0564 Screening compound: 5-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)sulfanyl]-3-phenyl-2,3-dihydro-1,3,4-thiadiazole-2-thione
5108-0564 Screening compound: 5-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)sulfanyl]-3-phenyl-2,3-dihydro-1,3,4-thiadiazole-2-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5108-0564
5-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)sulfanyl]-3-phenyl-2,3-dihydro-1,3,4-thiadiazole-2-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

5108-0564

Molecular Formula

C11H8N6O2S3 (C11 H8 N6 O2 S3)

Compound Name

5-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)sulfanyl]-3-phenyl-2,3-dihydro-1,3,4-thiadiazole-2-thione

IUPAC name

5-[(1-methyl-3-nitro-1H-124-triazol-5-yl)sulfanyl]-3-phenyl-23-dihydro-134-thiadiazole-2-thione

SMILES

Cn(c(SC(SC1=S)=NN1c1ccccc1)n1)nc1[N+]([O-])=O

InChI

InChI=1S/C11H8N6O2S3/c1-15-9(12-8(13-15)17(18)19)21-10-14-16(11(20)22-10)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

GTWAUJKYNVAJQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03246873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.110

Distribution Coefficient, logD

3.110

Water Solubility, LogSw

-3.40

Polar Surface Area

71.422

Acid Dissociation Constant (pKa)

29.34

Base Dissociation Constant (pKb)

0.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

5108-0564 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 5108-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5108-0564?
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What is the minimum amount of 5108-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5108-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5108-0564
  • 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 5108-0564 available by request