C066-4133 Screening compound: 2-(2,4-dichlorophenoxy)-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)propanamide

C066-4133 Screening compound: 2-(2,4-dichlorophenoxy)-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)propanamide
C066-4133 Screening compound: 2-(2,4-dichlorophenoxy)-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-4133
2-(2,4-dichlorophenoxy)-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)propanamide

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

C066-4133

Molecular Formula

C22H22Cl2N4O2 (C22 H22 Cl2 N4 O2)

Compound Name

2-(2,4-dichlorophenoxy)-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)propanamide

IUPAC name

2-(24-dichlorophenoxy)-N-(4-{5H6H7H8H9H-[124]triazolo[43-a]azepin-3-yl}phenyl)propanamide

SMILES

CC(C(Nc(cc1)ccc1-c1nnc2n1CCCCC2)=O)Oc(ccc(Cl)c1)c1Cl

InChI

InChI=1S/C22H22Cl2N4O2/c1-14(30-19-11-8-16(23)13-18(19)24)22(29)25-17-9-6-15(7-10-17)21-27-26-20-5-3-2-4-12-28(20)21/h6-11,13-14H,2-5,12H2,1H3,(H,25,29)/t14-/m0/s1

InChI Key

LFOLPLFWLWNEBW-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD04719811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.35

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

4.936

Distribution Coefficient, logD

4.935

Water Solubility, LogSw

-5.00

Polar Surface Area

55.230

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

C066-4133 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C066-4133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-4133?
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What is the minimum amount of C066-4133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-4133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-4133
  • 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 C066-4133 available by request