C301-0585 Screening compound: 2-(4-chlorophenyl)-4-nitro-5-{[(pyridin-2-yl)methyl]amino}-2H-1,2,3-triazol-1-ium-1-olate

C301-0585 Screening compound: 2-(4-chlorophenyl)-4-nitro-5-{[(pyridin-2-yl)methyl]amino}-2H-1,2,3-triazol-1-ium-1-olate
C301-0585 Screening compound: 2-(4-chlorophenyl)-4-nitro-5-{[(pyridin-2-yl)methyl]amino}-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-0585
2-(4-chlorophenyl)-4-nitro-5-{[(pyridin-2-yl)methyl]amino}-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

C301-0585

Molecular Formula

C14H11ClN6O3 (C14 H11 ClN6 O3)

Compound Name

2-(4-chlorophenyl)-4-nitro-5-{[(pyridin-2-yl)methyl]amino}-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

2-(4-chlorophenyl)-4-nitro-5-{[(pyridin-2-yl)methyl]amino}-2H-123-triazol-1-ium-1-olate

SMILES

[O-][N+](c1nn(-c(cc2)ccc2Cl)[n+]([O-])c1NCc1ncccc1)=O

InChI

InChI=1S/C14H11ClN6O3/c15-10-4-6-12(7-5-10)19-18-14(21(23)24)13(20(19)22)17-9-11-3-1-2-8-16-11/h1-8,17H,9H2

InChI Key

AIDLCHFBZBDMJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06005708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.73

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.251

Distribution Coefficient, logD

2.250

Water Solubility, LogSw

-3.00

Polar Surface Area

86.949

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

4.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

C301-0585 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C301-0585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-0585?
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What is the minimum amount of C301-0585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-0585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-0585
  • 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 C301-0585 available by request