L806-4564 Screening compound: 1-{1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carbonyl}azepane

L806-4564 Screening compound: 1-{1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carbonyl}azepane
L806-4564 Screening compound: 1-{1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carbonyl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound L806-4564
1-{1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carbonyl}azepane

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

L806-4564

Molecular Formula

C21H19ClF3N5O (C21 H19 ClF3 N5 O)

Compound Name

1-{1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carbonyl}azepane

IUPAC name

1-{1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-123-triazole-4-carbonyl}azepane

SMILES

O=C(c1c(-c2cnccc2)n(-c(cc(C(F)(F)F)cc2)c2Cl)nn1)N1CCCCCC1

InChI

InChI=1S/C21H19ClF3N5O/c22-16-8-7-15(21(23,24)25)12-17(16)30-19(14-6-5-9-26-13-14)18(27-28-30)20(31)29-10-3-1-2-4-11-29/h5-9,12-13H,1-4,10-11H2

InChI Key

BTQYPLJEPUGBFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22590684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.86

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.051

Distribution Coefficient, logD

4.051

Water Solubility, LogSw

-4.43

Polar Surface Area

52.036

Acid Dissociation Constant (pKa)

27.95

Base Dissociation Constant (pKb)

2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

L806-4564 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with L806-4564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L806-4564?
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What is the minimum amount of L806-4564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L806-4564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L806-4564
  • 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 L806-4564 available by request