C359-0104 Screening compound: 5-{[2-(3-methylphenyl)ethyl]amino}-4-nitro-2-phenyl-2H-1,2,3-triazol-1-ium-1-olate

C359-0104 Screening compound: 5-{[2-(3-methylphenyl)ethyl]amino}-4-nitro-2-phenyl-2H-1,2,3-triazol-1-ium-1-olate
C359-0104 Screening compound: 5-{[2-(3-methylphenyl)ethyl]amino}-4-nitro-2-phenyl-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C359-0104
5-{[2-(3-methylphenyl)ethyl]amino}-4-nitro-2-phenyl-2H-1,2,3-triazol-1-ium-1-olate

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

C359-0104

Molecular Formula

C17H17N5O3 (C17 H17 N5 O3)

Compound Name

5-{[2-(3-methylphenyl)ethyl]amino}-4-nitro-2-phenyl-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

5-{[2-(3-methylphenyl)ethyl]amino}-4-nitro-2-phenyl-2H-123-triazol-1-ium-1-olate

SMILES

Cc1cccc(CCNc(c([N+]([O-])=O)nn2-c3ccccc3)[n+]2[O-])c1

InChI

InChI=1S/C17H17N5O3/c1-13-6-5-7-14(12-13)10-11-18-16-17(22(24)25)19-20(21(16)23)15-8-3-2-4-9-15/h2-9,12,18H,10-11H2,1H3

InChI Key

DRSMDACQTYZNAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14752446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.35

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

3.392

Distribution Coefficient, logD

3.392

Water Solubility, LogSw

-3.63

Polar Surface Area

77.247

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C359-0104 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 C359-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C359-0104?
Check Price and Availability of C359-0104, 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 C359-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C359-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C359-0104
  • 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 C359-0104 available by request