6855-0404 Screening compound: 1-[3-(4-chlorophenyl)-5-{[(furan-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one

6855-0404 Screening compound: 1-[3-(4-chlorophenyl)-5-{[(furan-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one
6855-0404 Screening compound: 1-[3-(4-chlorophenyl)-5-{[(furan-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6855-0404
1-[3-(4-chlorophenyl)-5-{[(furan-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one

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

6855-0404

Molecular Formula

C23H21ClN4O4 (C23 H21 ClN4 O4)

Compound Name

1-[3-(4-chlorophenyl)-5-{[(furan-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one

IUPAC name

1-[3-(4-chlorophenyl)-5-{[(furan-2-yl)methyl]amino}-1H-124-triazol-1-yl]-2-(34-dimethoxyphenyl)ethan-1-one

SMILES

COc(ccc(CC(n1nc(-c(cc2)ccc2Cl)nc1NCc1ccco1)=O)c1)c1OC

InChI

InChI=1S/C23H21ClN4O4/c1-30-19-10-5-15(12-20(19)31-2)13-21(29)28-23(25-14-18-4-3-11-32-18)26-22(27-28)16-6-8-17(24)9-7-16/h3-12H,13-14H2,1-2H3,(H,25,26,27)

InChI Key

CFDAPMINNHBEAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04367667

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.491

Distribution Coefficient, logD

4.488

Water Solubility, LogSw

-4.69

Polar Surface Area

71.709

Acid Dissociation Constant (pKa)

9.62

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

6855-0404 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6855-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6855-0404?
Check Price and Availability of 6855-0404, 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 6855-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6855-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6855-0404
  • 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 6855-0404 available by request