8013-3661 Screening compound: 5-amino-N-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

8013-3661 Screening compound: 5-amino-N-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
8013-3661 Screening compound: 5-amino-N-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3661
5-amino-N-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

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

8013-3661

Molecular Formula

C17H16FN5O2 (C17 H16 FN5 O2)

Compound Name

5-amino-N-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

IUPAC name

5-amino-N-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-123-triazole-4-carboxamide

SMILES

COc1ccc(Cn2nnc(C(Nc(cc3)ccc3F)=O)c2N)cc1

InChI

InChI=1S/C17H16FN5O2/c1-25-14-8-2-11(3-9-14)10-23-16(19)15(21-22-23)17(24)20-13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24)

InChI Key

PHNSGCORKGWIQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766237

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.078

Distribution Coefficient, logD

2.078

Water Solubility, LogSw

-2.91

Polar Surface Area

76.831

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

-2.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

8013-3661 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Angiogenesis library (14822 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8013-3661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3661?
Check Price and Availability of 8013-3661, 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 8013-3661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3661
  • 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 8013-3661 available by request