C663-0383 Screening compound: ethyl 2-{[4-(3-chlorophenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

C663-0383 Screening compound: ethyl 2-{[4-(3-chlorophenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
C663-0383 Screening compound: ethyl 2-{[4-(3-chlorophenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0383
ethyl 2-{[4-(3-chlorophenyl)-5-{[(4-methoxyphenyl)formamido]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

C663-0383

Molecular Formula

C21H21ClN4O4S (C21 H21 ClN4 O4 S)

Compound Name

ethyl 2-{[4-(3-chlorophenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

IUPAC name

ethyl 2-{[4-(3-chlorophenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-124-triazol-3-yl]sulfanyl}acetate

SMILES

CCOC(CSc1nnc(CNC(c(cc2)ccc2OC)=O)n1-c1cccc(Cl)c1)=O

InChI

InChI=1S/C21H21ClN4O4S/c1-3-30-19(27)13-31-21-25-24-18(26(21)16-6-4-5-15(22)11-16)12-23-20(28)14-7-9-17(29-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)

InChI Key

JCCCXPBZUKEIBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04449823

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.94

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.396

Distribution Coefficient, logD

3.396

Water Solubility, LogSw

-3.90

Polar Surface Area

78.348

Acid Dissociation Constant (pKa)

12.23

Base Dissociation Constant (pKb)

0.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C663-0383 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 C663-0383 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0383?
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What is the minimum amount of C663-0383 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0383
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0383
  • 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 C663-0383 available by request