C592-3884 Screening compound: 2-{[4-(2-phenylethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-3884 Screening compound: 2-{[4-(2-phenylethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-3884 Screening compound: 2-{[4-(2-phenylethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3884
2-{[4-(2-phenylethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

C592-3884

Molecular Formula

C17H18N6OS2 (C17 H18 N6 OS2)

Compound Name

2-{[4-(2-phenylethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

2-{[4-(2-phenylethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

NC(CSc1nnc(CSc2ncccn2)n1CCc1ccccc1)=O

InChI

InChI=1S/C17H18N6OS2/c18-14(24)11-26-17-22-21-15(12-25-16-19-8-4-9-20-16)23(17)10-7-13-5-2-1-3-6-13/h1-6,8-9H,7,10-12H2,(H2,18,24)

InChI Key

MTBKBRIROAFLPJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04473547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.392

Distribution Coefficient, logD

1.392

Water Solubility, LogSw

-1.82

Polar Surface Area

76.741

Acid Dissociation Constant (pKa)

15.64

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

C592-3884 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 C592-3884 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3884?
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What is the minimum amount of C592-3884 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3884
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3884
  • 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 C592-3884 available by request