G731-0226 Screening compound: 2-{[5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexyl-N-methylacetamide

G731-0226 Screening compound: 2-{[5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexyl-N-methylacetamide
G731-0226 Screening compound: 2-{[5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexyl-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G731-0226
2-{[5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexyl-N-methylacetamide

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

G731-0226

Molecular Formula

C17H21ClN4OS (C17 H21 ClN4 OS)

Compound Name

2-{[5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexyl-N-methylacetamide

IUPAC name

2-{[5-(2-chlorophenyl)-4H-124-triazol-3-yl]sulfanyl}-N-cyclohexyl-N-methylacetamide

SMILES

CN(C1CCCCC1)C(CSc1nnc(-c(cccc2)c2Cl)[nH]1)=O

InChI

InChI=1S/C17H21ClN4OS/c1-22(12-7-3-2-4-8-12)15(23)11-24-17-19-16(20-21-17)13-9-5-6-10-14(13)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,20,21)

InChI Key

ZNWCOGIFSNGZJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15030801

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.234

Distribution Coefficient, logD

2.042

Water Solubility, LogSw

-3.75

Polar Surface Area

47.420

Acid Dissociation Constant (pKa)

4.57

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

G731-0226 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 G731-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G731-0226?
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What is the minimum amount of G731-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G731-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G731-0226
  • 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 G731-0226 available by request