C549-0303 Screening compound: 5-amino-N-[3-(methylsulfanyl)phenyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

C549-0303 Screening compound: 5-amino-N-[3-(methylsulfanyl)phenyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
C549-0303 Screening compound: 5-amino-N-[3-(methylsulfanyl)phenyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C549-0303
5-amino-N-[3-(methylsulfanyl)phenyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

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

C549-0303

Molecular Formula

C18H16F3N5OS (C18 H16 F3 N5 OS)

Compound Name

5-amino-N-[3-(methylsulfanyl)phenyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

IUPAC name

5-amino-N-[3-(methylsulfanyl)phenyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-123-triazole-4-carboxamide

SMILES

CSc1cc(NC(c2c(N)n(Cc3cc(C(F)(F)F)ccc3)nn2)=O)ccc1

InChI

InChI=1S/C18H16F3N5OS/c1-28-14-7-3-6-13(9-14)23-17(27)15-16(22)26(25-24-15)10-11-4-2-5-12(8-11)18(19,20)21/h2-9H,10,22H2,1H3,(H,23,27)

InChI Key

PARGIERBFLEDPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.285

Distribution Coefficient, logD

3.285

Water Solubility, LogSw

-3.68

Polar Surface Area

69.288

Acid Dissociation Constant (pKa)

12.22

Base Dissociation Constant (pKb)

-2.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

C549-0303 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C549-0303 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C549-0303?
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What is the minimum amount of C549-0303 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C549-0303
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C549-0303
  • 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 C549-0303 available by request