S845-0009 Screening compound: 4-{[3-(pyrrolidin-2-yl)-4H-1,2,4-triazol-4-yl]methyl}pyridine

S845-0009 Screening compound: 4-{[3-(pyrrolidin-2-yl)-4H-1,2,4-triazol-4-yl]methyl}pyridine
S845-0009 Screening compound: 4-{[3-(pyrrolidin-2-yl)-4H-1,2,4-triazol-4-yl]methyl}pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S845-0009
4-{[3-(pyrrolidin-2-yl)-4H-1,2,4-triazol-4-yl]methyl}pyridine

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

S845-0009

Molecular Formula

C12H15N5 (C12 H15 N5)

Compound Name

4-{[3-(pyrrolidin-2-yl)-4H-1,2,4-triazol-4-yl]methyl}pyridine

IUPAC name

4-{[3-(pyrrolidin-2-yl)-4H-124-triazol-4-yl]methyl}pyridine

SMILES

C(c1ccncc1)n1c(C2NCCC2)nnc1

InChI

InChI=1S/C12H15N5/c1-2-11(14-5-1)12-16-15-9-17(12)8-10-3-6-13-7-4-10/h3-4,6-7,9,11,14H,1-2,5,8H2/t11-/m0/s1

InChI Key

UPFORBLCUPCBBC-NSHDSACASA-N

MDL Number (MFCD)

MFCD21966508

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

229.28

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

-1.726

Distribution Coefficient, logD

-1.877

Water Solubility, LogSw

-0.70

Polar Surface Area

46.422

Acid Dissociation Constant (pKa)

20.42

Base Dissociation Constant (pKb)

7.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S845-0009 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S845-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S845-0009?
Check Price and Availability of S845-0009, 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 S845-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S845-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S845-0009
  • 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 S845-0009 available by request