D513-0299 Screening compound: N-(4-chlorophenyl)-4-[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamido]benzamide

D513-0299 Screening compound: N-(4-chlorophenyl)-4-[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamido]benzamide
D513-0299 Screening compound: N-(4-chlorophenyl)-4-[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamido]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D513-0299
N-(4-chlorophenyl)-4-[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamido]benzamide

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

D513-0299

Molecular Formula

C17H14ClN5O2S (C17 H14 ClN5 O2 S)

Compound Name

N-(4-chlorophenyl)-4-[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamido]benzamide

IUPAC name

N-(4-chlorophenyl)-4-[2-(4H-124-triazol-3-ylsulfanyl)acetamido]benzamide

SMILES

O=C(CSc1nnc[nH]1)Nc(cc1)ccc1C(Nc(cc1)ccc1Cl)=O

InChI

InChI=1S/C17H14ClN5O2S/c18-12-3-7-14(8-4-12)22-16(25)11-1-5-13(6-2-11)21-15(24)9-26-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,24)(H,22,25)(H,19,20,23)

InChI Key

CCJYIEDRVSYNRX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14832951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.85

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.165

Distribution Coefficient, logD

1.810

Water Solubility, LogSw

-3.12

Polar Surface Area

80.633

Acid Dissociation Constant (pKa)

8.71

Base Dissociation Constant (pKb)

0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

D513-0299 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Nucleic Acid Ligands (8311 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with D513-0299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D513-0299?
Check Price and Availability of D513-0299, 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 D513-0299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D513-0299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D513-0299
  • 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 D513-0299 available by request