D684-0237 Screening compound: ethyl 2-({1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl}sulfanyl)acetate

D684-0237 Screening compound: ethyl 2-({1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl}sulfanyl)acetate
D684-0237 Screening compound: ethyl 2-({1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D684-0237
ethyl 2-({1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl}sulfanyl)acetate

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

D684-0237

Molecular Formula

C17H26N8O2S (C17 H26 N8 O2 S)

Compound Name

ethyl 2-({1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl}sulfanyl)acetate

IUPAC name

ethyl 2-({1-[4-(azepan-1-yl)-6-(ethylamino)-135-triazin-2-yl]-1H-124-triazol-3-yl}sulfanyl)acetate

SMILES

CCNc1nc(-n(cn2)nc2SCC(OCC)=O)nc(N2CCCCCC2)n1

InChI

InChI=1S/C17H26N8O2S/c1-3-18-14-20-15(24-9-7-5-6-8-10-24)22-16(21-14)25-12-19-17(23-25)28-11-13(26)27-4-2/h12H,3-11H2,1-2H3,(H,18,20,21,22)

InChI Key

QYRLGYKHVHQTRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27596476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.189

Distribution Coefficient, logD

4.189

Water Solubility, LogSw

-3.88

Polar Surface Area

85.829

Acid Dissociation Constant (pKa)

16.94

Base Dissociation Constant (pKb)

4.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

64.70

D684-0237 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 D684-0237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D684-0237?
Check Price and Availability of D684-0237, 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 D684-0237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D684-0237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D684-0237
  • 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 D684-0237 available by request