C592-3857 Screening compound: 2-{[5-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-3857 Screening compound: 2-{[5-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-3857 Screening compound: 2-{[5-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3857
2-{[5-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-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

C592-3857

Molecular Formula

C15H11F3N4OS2 (C15 H11 F3 N4 OS2)

Compound Name

2-{[5-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

2-{[5-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

NC(CSc1nnc(-c2cccs2)n1-c1cc(C(F)(F)F)ccc1)=O

InChI

InChI=1S/C15H11F3N4OS2/c16-15(17,18)9-3-1-4-10(7-9)22-13(11-5-2-6-24-11)20-21-14(22)25-8-12(19)23/h1-7H,8H2,(H2,19,23)

InChI Key

MVSVRTQFMFGLAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04445544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.173

Distribution Coefficient, logD

3.173

Water Solubility, LogSw

-3.36

Polar Surface Area

59.390

Acid Dissociation Constant (pKa)

15.73

Base Dissociation Constant (pKb)

3.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

C592-3857 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 C592-3857 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3857?
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What is the minimum amount of C592-3857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3857
  • 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 C592-3857 available by request