1022-0001 Screening compound: 3-{[(1H-1,2,3-benzotriazol-1-yl)methyl](phenyl)amino}propanenitrile

1022-0001 Screening compound: 3-{[(1H-1,2,3-benzotriazol-1-yl)methyl](phenyl)amino}propanenitrile
1022-0001 Screening compound: 3-{[(1H-1,2,3-benzotriazol-1-yl)methyl](phenyl)amino}propanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1022-0001
3-{[(1H-1,2,3-benzotriazol-1-yl)methyl](phenyl)amino}propanenitrile

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

1022-0001

Molecular Formula

C16H15N5 (C16 H15 N5)

Compound Name

3-{[(1H-1,2,3-benzotriazol-1-yl)methyl](phenyl)amino}propanenitrile

IUPAC name

3-{[(1H-123-benzotriazol-1-yl)methyl](phenyl)amino}propanenitrile

SMILES

N#CCCN(Cn1nnc2c1cccc2)c1ccccc1

InChI

InChI=1S/C16H15N5/c17-11-6-12-20(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)18-19-21/h1-5,7-10H,6,12-13H2

InChI Key

BMGCBPCLTBIXCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00753557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

277.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.570

Distribution Coefficient, logD

2.570

Water Solubility, LogSw

-2.41

Polar Surface Area

47.843

Acid Dissociation Constant (pKa)

21.52

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

1022-0001 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1022-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1022-0001?
Check Price and Availability of 1022-0001, 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 1022-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1022-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1022-0001
  • 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 1022-0001 available by request