5121-1288 Screening compound: 2,3,5-tris(1H-1,2,3-benzotriazol-1-yl)-6-(phenylamino)cyclohexa-2,5-diene-1,4-dione

5121-1288 Screening compound: 2,3,5-tris(1H-1,2,3-benzotriazol-1-yl)-6-(phenylamino)cyclohexa-2,5-diene-1,4-dione
5121-1288 Screening compound: 2,3,5-tris(1H-1,2,3-benzotriazol-1-yl)-6-(phenylamino)cyclohexa-2,5-diene-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5121-1288
2,3,5-tris(1H-1,2,3-benzotriazol-1-yl)-6-(phenylamino)cyclohexa-2,5-diene-1,4-dione

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

5121-1288

Molecular Formula

C30H18N10O2 (C30 H18 N10 O2)

Compound Name

2,3,5-tris(1H-1,2,3-benzotriazol-1-yl)-6-(phenylamino)cyclohexa-2,5-diene-1,4-dione

IUPAC name

235-tris(1H-123-benzotriazol-1-yl)-6-(phenylamino)cyclohexa-25-diene-14-dione

SMILES

O=C(C(Nc1ccccc1)=C(C1=O)n2nnc3c2cccc3)C(n2nnc3c2cccc3)=C1n1nnc2c1cccc2

InChI

InChI=1S/C30H18N10O2/c41-29-25(31-18-10-2-1-3-11-18)26(38-22-15-7-4-12-19(22)32-35-38)30(42)28(40-24-17-9-6-14-21(24)34-37-40)27(29)39-23-16-8-5-13-20(23)33-36-39/h1-17,31H

InChI Key

UCBAKOFFMHSRAW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03283733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.208

Distribution Coefficient, logD

4.064

Water Solubility, LogSw

-4.44

Polar Surface Area

112.276

Acid Dissociation Constant (pKa)

7.81

Base Dissociation Constant (pKb)

4.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

5121-1288 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5121-1288 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5121-1288?
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What is the minimum amount of 5121-1288 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5121-1288
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5121-1288
  • 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 5121-1288 available by request