C663-0709 Screening compound: ethyl 2-{[4-(4-ethoxyphenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

C663-0709 Screening compound: ethyl 2-{[4-(4-ethoxyphenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
C663-0709 Screening compound: ethyl 2-{[4-(4-ethoxyphenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0709
ethyl 2-{[4-(4-ethoxyphenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-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

C663-0709

Molecular Formula

C19H21N5O3S2 (C19 H21 N5 O3 S2)

Compound Name

ethyl 2-{[4-(4-ethoxyphenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

IUPAC name

ethyl 2-{[4-(4-ethoxyphenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetate

SMILES

CCOC(CSc1nnc(CSc2ncccn2)n1-c(cc1)ccc1OCC)=O

InChI

InChI=1S/C19H21N5O3S2/c1-3-26-15-8-6-14(7-9-15)24-16(12-28-18-20-10-5-11-21-18)22-23-19(24)29-13-17(25)27-4-2/h5-11H,3-4,12-13H2,1-2H3

InChI Key

NMCOSZAJXSERBE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05012704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.778

Distribution Coefficient, logD

2.778

Water Solubility, LogSw

-2.94

Polar Surface Area

71.400

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

4.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

C663-0709 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 C663-0709 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0709?
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What is the minimum amount of C663-0709 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0709
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0709
  • 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 C663-0709 available by request