F938-0444 Screening compound: N-{2-[(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]phenyl}-4-propoxybenzamide

F938-0444 Screening compound: N-{2-[(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]phenyl}-4-propoxybenzamide
F938-0444 Screening compound: N-{2-[(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]phenyl}-4-propoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F938-0444
N-{2-[(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]phenyl}-4-propoxybenzamide

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

F938-0444

Molecular Formula

C19H19BrN4O2S (C19 H19 BrN4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCCOc(cc1)ccc1C(Nc(cccc1)c1Sc1nc(Br)nn1C)=O

InChI

InChI=1S/C19H19BrN4O2S/c1-3-12-26-14-10-8-13(9-11-14)17(25)21-15-6-4-5-7-16(15)27-19-22-18(20)23-24(19)2/h4-11H,3,12H2,1-2H3,(H,21,25)

InChI Key

BCVXDPXEMSHUEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14972895

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.557

Distribution Coefficient, logD

4.557

Water Solubility, LogSw

-4.29

Polar Surface Area

55.404

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

F938-0444 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F938-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F938-0444?
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What is the minimum amount of F938-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F938-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F938-0444
  • 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 F938-0444 available by request