3729-2664 Screening compound: 3,4,5-triethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-benzotriazol-5-yl}benzamide

3729-2664 Screening compound: 3,4,5-triethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-benzotriazol-5-yl}benzamide
3729-2664 Screening compound: 3,4,5-triethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-benzotriazol-5-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3729-2664
3,4,5-triethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-benzotriazol-5-yl}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

3729-2664

Molecular Formula

C26H25F3N4O4 (C26 H25 F3 N4 O4)

Compound Name

3,4,5-triethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-benzotriazol-5-yl}benzamide

IUPAC name

345-triethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-123-benzotriazol-5-yl}benzamide

SMILES

CCOc1cc(C(Nc2cc3nn(-c4cccc(C(F)(F)F)c4)nc3cc2)=O)cc(OCC)c1OCC

InChI

InChI=1S/C26H25F3N4O4/c1-4-35-22-12-16(13-23(36-5-2)24(22)37-6-3)25(34)30-18-10-11-20-21(15-18)32-33(31-20)19-9-7-8-17(14-19)26(27,28)29/h7-15H,4-6H2,1-3H3,(H,30,34)

InChI Key

TZALMIDSRCMXJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02019477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.861

Distribution Coefficient, logD

5.860

Water Solubility, LogSw

-5.58

Polar Surface Area

69.081

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

3729-2664 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 3729-2664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3729-2664?
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What is the minimum amount of 3729-2664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3729-2664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3729-2664
  • 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 3729-2664 available by request