C549-0582 Screening compound: 5-amino-N-(3-chloro-4-fluorophenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

C549-0582 Screening compound: 5-amino-N-(3-chloro-4-fluorophenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
C549-0582 Screening compound: 5-amino-N-(3-chloro-4-fluorophenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C549-0582
5-amino-N-(3-chloro-4-fluorophenyl)-1-{[4-(methylsulfanyl)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

C549-0582

Molecular Formula

C17H15ClFN5OS (C17 H15 ClFN5 OS)

Compound Name

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

IUPAC name

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

SMILES

CSc1ccc(Cn2nnc(C(Nc(cc3)cc(Cl)c3F)=O)c2N)cc1

InChI

InChI=1S/C17H15ClFN5OS/c1-26-12-5-2-10(3-6-12)9-24-16(20)15(22-23-24)17(25)21-11-4-7-14(19)13(18)8-11/h2-8H,9,20H2,1H3,(H,21,25)

InChI Key

PZDCHMAHBLMYCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14770036

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.86

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.516

Distribution Coefficient, logD

3.496

Water Solubility, LogSw

-3.88

Polar Surface Area

69.288

Acid Dissociation Constant (pKa)

8.72

Base Dissociation Constant (pKb)

-2.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

C549-0582 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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 C549-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C549-0582?
Check Price and Availability of C549-0582, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C549-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C549-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C549-0582
  • 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 C549-0582 available by request