4872-0129 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-methoxyaniline

4872-0129 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-methoxyaniline
4872-0129 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-methoxyaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0129
N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-methoxyaniline

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

4872-0129

Molecular Formula

C17H12Cl3N5O3 (C17 H12 Cl3 N5 O3)

Compound Name

N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-methoxyaniline

IUPAC name

N-[(1E)-1-(1H-123-benzotriazol-1-yl)-344-trichloro-2-nitrobuta-13-dien-1-yl]-4-methoxyaniline

SMILES

COc(cc1)ccc1N/C(/n1nnc2c1cccc2)=C(/C(Cl)=C(Cl)Cl)\[N+]([O-])=O

InChI

InChI=1S/C17H12Cl3N5O3/c1-28-11-8-6-10(7-9-11)21-17(15(25(26)27)14(18)16(19)20)24-13-5-3-2-4-12(13)22-23-24/h2-9,21H,1H3

InChI Key

RJQYIQVBRAQWTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00992502

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.67

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.050

Distribution Coefficient, logD

4.883

Water Solubility, LogSw

-5.09

Polar Surface Area

74.688

Acid Dissociation Constant (pKa)

7.73

Base Dissociation Constant (pKb)

-1.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

4872-0129 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4872-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0129?
Check Price and Availability of 4872-0129, 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 4872-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0129
  • 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 4872-0129 available by request