C301-9997 Screening compound: N-(2-{[3-bromo-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}phenyl)acrylamide

C301-9997 Screening compound: N-(2-{[3-bromo-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}phenyl)acrylamide
C301-9997 Screening compound: N-(2-{[3-bromo-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}phenyl)acrylamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-9997
N-(2-{[3-bromo-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}phenyl)acrylamide

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

C301-9997

Molecular Formula

C18H14BrFN4OS (C18 H14 BrFN4 OS)

Compound Name

N-(2-{[3-bromo-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}phenyl)acrylamide

IUPAC name

N-[2-({3-bromo-1-[(4-fluorophenyl)methyl]-1H-124-triazol-5-yl}sulfanyl)phenyl]prop-2-enamide

SMILES

C=CC(Nc(cccc1)c1Sc1nc(Br)nn1Cc(cc1)ccc1F)=O

InChI

InChI=1S/C18H14BrFN4OS/c1-2-16(25)21-14-5-3-4-6-15(14)26-18-22-17(19)23-24(18)11-12-7-9-13(20)10-8-12/h2-10H,1,11H2,(H,21,25)

InChI Key

JLXRCAXZRHQMNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14746267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.091

Distribution Coefficient, logD

4.091

Water Solubility, LogSw

-4.25

Polar Surface Area

47.487

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

0.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.56

C301-9997 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CORONAVIRUS Library (20774 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C301-9997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-9997?
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What is the minimum amount of C301-9997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-9997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-9997
  • 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 C301-9997 available by request