C663-0745 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate

C663-0745 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate
C663-0745 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0745
ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate

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

C663-0745

Molecular Formula

C23H29N5O3S2 (C23 H29 N5 O3 S2)

Compound Name

ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate

IUPAC name

ethyl 2-[(5-{[(46-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-ethoxyphenyl)-4H-124-triazol-3-yl)sulfanyl]butanoate

SMILES

CCC(C(OCC)=O)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c(cc1)ccc1OCC

InChI

InChI=1S/C23H29N5O3S2/c1-6-19(21(29)31-8-3)33-23-27-26-20(14-32-22-24-15(4)13-16(5)25-22)28(23)17-9-11-18(12-10-17)30-7-2/h9-13,19H,6-8,14H2,1-5H3/t19-/m0/s1

InChI Key

LDKNYENRHUOAEP-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04473636

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.65

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.594

Distribution Coefficient, logD

4.594

Water Solubility, LogSw

-4.40

Polar Surface Area

70.744

Acid Dissociation Constant (pKa)

17.96

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

C663-0745 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C663-0745 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0745?
Check Price and Availability of C663-0745, 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 C663-0745 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0745
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0745
  • 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 C663-0745 available by request