C301-0421 Screening compound: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-(3-methylphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C301-0421 Screening compound: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-(3-methylphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C301-0421 Screening compound: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-(3-methylphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-0421
5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-(3-methylphenyl)-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

C301-0421

Molecular Formula

C17H21N5O3 (C17 H21 N5 O3)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(-n(nc2[N+]([O-])=O)[n+]([O-])c2NCCC2=CCCCC2)c1

InChI

InChI=1S/C17H21N5O3/c1-13-6-5-9-15(12-13)20-19-17(22(24)25)16(21(20)23)18-11-10-14-7-3-2-4-8-14/h5-7,9,12,18H,2-4,8,10-11H2,1H3

InChI Key

JRAJXEJWZFFTKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06005528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.39

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

3.761

Distribution Coefficient, logD

3.761

Water Solubility, LogSw

-3.79

Polar Surface Area

77.439

Acid Dissociation Constant (pKa)

15.32

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

References: we are preparing a list of scientific research reports with C301-0421 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-0421?
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What is the minimum amount of C301-0421 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-0421
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-0421
  • 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 C301-0421 available by request