0657-0042 Screening compound: 2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-benzo[f]chromen-3-one

0657-0042 Screening compound: 2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-benzo[f]chromen-3-one
0657-0042 Screening compound: 2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-benzo[f]chromen-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0657-0042
2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-benzo[f]chromen-3-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

0657-0042

Molecular Formula

C21H12N4O4 (C21 H12 N4 O4)

Compound Name

2-[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]-3H-benzo[f]chromen-3-one

IUPAC name

2-[5-(4-nitrophenyl)-4H-124-triazol-3-yl]-3H-benzo[f]chromen-3-one

SMILES

[O-][N+](c(cc1)ccc1-c1nnc(C2=Cc(c3ccccc3cc3)c3OC2=O)[nH]1)=O

InChI

InChI=1S/C21H12N4O4/c26-21-17(11-16-15-4-2-1-3-12(15)7-10-18(16)29-21)20-22-19(23-24-20)13-5-8-14(9-6-13)25(27)28/h1-11H,(H,22,23,24)

InChI Key

IRLJKCRAKCEEFC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00990371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.045

Distribution Coefficient, logD

3.616

Water Solubility, LogSw

-4.59

Polar Surface Area

87.783

Acid Dissociation Constant (pKa)

7.17

Base Dissociation Constant (pKb)

-2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0657-0042 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0657-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0657-0042?
Check Price and Availability of 0657-0042, 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 0657-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0657-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0657-0042
  • 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 0657-0042 available by request