8016-4117 Screening compound: 4-(1H-1,2,3-benzotriazol-1-yl)-5-[4-(tert-butyl)phenoxy]-2-cyanophenyl cyanide

8016-4117 Screening compound: 4-(1H-1,2,3-benzotriazol-1-yl)-5-[4-(tert-butyl)phenoxy]-2-cyanophenyl cyanide
8016-4117 Screening compound: 4-(1H-1,2,3-benzotriazol-1-yl)-5-[4-(tert-butyl)phenoxy]-2-cyanophenyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4117
4-(1H-1,2,3-benzotriazol-1-yl)-5-[4-(tert-butyl)phenoxy]-2-cyanophenyl cyanide

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

8016-4117

Molecular Formula

C24H19N5O (C24 H19 N5 O)

Compound Name

4-(1H-1,2,3-benzotriazol-1-yl)-5-[4-(tert-butyl)phenoxy]-2-cyanophenyl cyanide

IUPAC name

n/a

SMILES

CC(C)(C)c(cc1)ccc1Oc(cc(c(C#N)c1)C#N)c1-n1nnc2c1cccc2

InChI

InChI=1S/C24H19N5O/c1-24(2,3)18-8-10-19(11-9-18)30-23-13-17(15-26)16(14-25)12-22(23)29-21-7-5-4-6-20(21)27-28-29/h4-13H,1-3H3

InChI Key

COLRXZVYXQOJOE-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.713

Distribution Coefficient, logD

5.713

Water Solubility, LogSw

-5.62

Polar Surface Area

66.447

Acid Dissociation Constant (pKa)

30.17

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

References: we are preparing a list of scientific research reports with 8016-4117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4117?
Check Price and Availability of 8016-4117, 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 8016-4117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4117
  • 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 8016-4117 available by request