D116-0350 Screening compound: 1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine

D116-0350 Screening compound: 1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine
D116-0350 Screening compound: 1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0350
1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine

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

D116-0350

Molecular Formula

C21H15ClFN5O (C21 H15 ClFN5 O)

Compound Name

1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine

IUPAC name

1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1H-124-triazol-5-amine

SMILES

O=C(c(cccc1)c1Cl)n1nc(-c2cnccc2)nc1NCc(cc1)ccc1F

InChI

InChI=1S/C21H15ClFN5O/c22-18-6-2-1-5-17(18)20(29)28-21(25-12-14-7-9-16(23)10-8-14)26-19(27-28)15-4-3-11-24-13-15/h1-11,13H,12H2,(H,25,26,27)

InChI Key

LYJBHPWRZDLBIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06629728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.83

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.309

Distribution Coefficient, logD

3.159

Water Solubility, LogSw

-3.93

Polar Surface Area

58.745

Acid Dissociation Constant (pKa)

15.73

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

D116-0350 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D116-0350 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0350?
Check Price and Availability of D116-0350, 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 D116-0350 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0350
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0350
  • 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 D116-0350 available by request