C301-9514 Screening compound: 2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)aniline

C301-9514 Screening compound: 2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)aniline
C301-9514 Screening compound: 2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)aniline alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-9514
2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)aniline

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

C301-9514

Molecular Formula

C15H12ClFN4S (C15 H12 ClFN4 S)

Compound Name

2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)aniline

IUPAC name

2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-124-triazol-5-yl}sulfanyl)aniline

SMILES

Nc(cccc1)c1Sc1nc(Cl)nn1Cc(cc1)ccc1F

InChI

InChI=1S/C15H12ClFN4S/c16-14-19-15(22-13-4-2-1-3-12(13)18)21(20-14)9-10-5-7-11(17)8-6-10/h1-8H,9,18H2

InChI Key

ZJZYCWGTPHCEKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14280310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.8

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.603

Distribution Coefficient, logD

3.603

Water Solubility, LogSw

-3.74

Polar Surface Area

44.165

Acid Dissociation Constant (pKa)

23.91

Base Dissociation Constant (pKb)

1.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

C301-9514 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C301-9514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-9514?
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What is the minimum amount of C301-9514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-9514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-9514
  • 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 C301-9514 available by request