8017-4185 Screening compound: 2-[(piperidin-1-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thione

8017-4185 Screening compound: 2-[(piperidin-1-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thione
8017-4185 Screening compound: 2-[(piperidin-1-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4185
2-[(piperidin-1-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thione

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

8017-4185

Molecular Formula

C13H22N4S (C13 H22 N4 S)

Compound Name

2-[(piperidin-1-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thione

IUPAC name

2-[(piperidin-1-yl)methyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-3-thione

SMILES

S=C1N(CCCCC2)C2=NN1CN1CCCCC1

InChI

InChI=1S/C13H22N4S/c18-13-16-10-6-1-3-7-12(16)14-17(13)11-15-8-4-2-5-9-15/h1-11H2

InChI Key

VDAWJHVRHOQBSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02660173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

266.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.206

Distribution Coefficient, logD

-3.409

Water Solubility, LogSw

-2.15

Polar Surface Area

25.635

Acid Dissociation Constant (pKa)

22.00

Base Dissociation Constant (pKb)

13.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

84.61

8017-4185 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 8017-4185 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4185?
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What is the minimum amount of 8017-4185 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4185
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4185
  • 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 8017-4185 available by request