C592-3950 Screening compound: N-[(4-fluorophenyl)methyl]-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C592-3950 Screening compound: N-[(4-fluorophenyl)methyl]-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C592-3950 Screening compound: N-[(4-fluorophenyl)methyl]-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3950
N-[(4-fluorophenyl)methyl]-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)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

C592-3950

Molecular Formula

C18H20FN5OS (C18 H20 FN5 OS)

Compound Name

N-[(4-fluorophenyl)methyl]-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-[(4-fluorophenyl)methyl]-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cn1c(Cc(n2C)nnc2SCC(NCc(cc2)ccc2F)=O)ccc1

InChI

InChI=1S/C18H20FN5OS/c1-23-9-3-4-15(23)10-16-21-22-18(24(16)2)26-12-17(25)20-11-13-5-7-14(19)8-6-13/h3-9H,10-12H2,1-2H3,(H,20,25)

InChI Key

JWAQRFFHCRZNGB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04474255

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.973

Distribution Coefficient, logD

1.973

Water Solubility, LogSw

-2.39

Polar Surface Area

53.396

Acid Dissociation Constant (pKa)

12.87

Base Dissociation Constant (pKb)

3.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

C592-3950 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 C592-3950 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3950?
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What is the minimum amount of C592-3950 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3950
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3950
  • 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 C592-3950 available by request