G731-0631 Screening compound: 2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one

G731-0631 Screening compound: 2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one
G731-0631 Screening compound: 2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G731-0631
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one

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

G731-0631

Molecular Formula

C17H22N4O2S (C17 H22 N4 O2 S)

Compound Name

2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one

IUPAC name

2-{[5-(4-methoxyphenyl)-4H-124-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one

SMILES

CC(CC1)CCN1C(CSc1nnc(-c(cc2)ccc2OC)[nH]1)=O

InChI

InChI=1S/C17H22N4O2S/c1-12-7-9-21(10-8-12)15(22)11-24-17-18-16(19-20-17)13-3-5-14(23-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,18,19,20)

InChI Key

APCMYSJQWKAMQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04906404

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.436

Distribution Coefficient, logD

1.245

Water Solubility, LogSw

-2.59

Polar Surface Area

56.410

Acid Dissociation Constant (pKa)

5.82

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

G731-0631 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with G731-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G731-0631?
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What is the minimum amount of G731-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G731-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G731-0631
  • 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 G731-0631 available by request