C592-0102 Screening compound: diethyl 2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}malonate

C592-0102 Screening compound: diethyl 2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}malonate
C592-0102 Screening compound: diethyl 2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}malonate alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-0102
diethyl 2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}malonate

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

C592-0102

Molecular Formula

C18H20N4O4S (C18 H20 N4 O4 S)

Compound Name

diethyl 2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}malonate

IUPAC name

13-diethyl 2-{[5-(1H-indol-3-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}propanedioate

SMILES

CCOC(C(C(OCC)=O)Sc1nnc(-c2c[nH]c3c2cccc3)n1C)=O

InChI

InChI=1S/C18H20N4O4S/c1-4-25-16(23)14(17(24)26-5-2)27-18-21-20-15(22(18)3)12-10-19-13-9-7-6-8-11(12)13/h6-10,14,19H,4-5H2,1-3H3

InChI Key

HYPYLGOPOMXLRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04469839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.004

Distribution Coefficient, logD

3.004

Water Solubility, LogSw

-3.34

Polar Surface Area

76.701

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

3.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

References: we are preparing a list of scientific research reports with C592-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-0102?
Check Price and Availability of C592-0102, 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 C592-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-0102
  • 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 C592-0102 available by request