C437-0397 Screening compound: 2-(4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C437-0397 Screening compound: 2-(4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C437-0397 Screening compound: 2-(4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C437-0397
2-(4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-4-nitro-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

C437-0397

Molecular Formula

C15H19N5O4 (C15 H19 N5 O4)

Compound Name

2-(4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

2-(4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

CC(CC1)CCN1c(c([N+]([O-])=O)nn1-c(cc2)ccc2OC)[n+]1[O-]

InChI

InChI=1S/C15H19N5O4/c1-11-7-9-17(10-8-11)15-14(20(22)23)16-18(19(15)21)12-3-5-13(24-2)6-4-12/h3-6,11H,7-10H2,1-2H3

InChI Key

UEUSPWHELDPAMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06005804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.013

Distribution Coefficient, logD

3.013

Water Solubility, LogSw

-3.31

Polar Surface Area

77.301

Acid Dissociation Constant (pKa)

25.92

Base Dissociation Constant (pKb)

-2.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.70

C437-0397 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C437-0397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C437-0397?
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What is the minimum amount of C437-0397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C437-0397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C437-0397
  • 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 C437-0397 available by request