G731-0626 Screening compound: 1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

G731-0626 Screening compound: 1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
G731-0626 Screening compound: 1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G731-0626
1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}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

G731-0626

Molecular Formula

C17H22N4O2S (C17 H22 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1-c([nH]1)nnc1SCC(N1CCCCCC1)=O

InChI

InChI=1S/C17H22N4O2S/c1-23-14-8-6-13(7-9-14)16-18-17(20-19-16)24-12-15(22)21-10-4-2-3-5-11-21/h6-9H,2-5,10-12H2,1H3,(H,18,19,20)

InChI Key

HCQFXZJACCMFLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04888129

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

2.602

Distribution Coefficient, logD

1.410

Water Solubility, LogSw

-2.83

Polar Surface Area

56.741

Acid Dissociation Constant (pKa)

5.82

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

G731-0626 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 G731-0626 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G731-0626?
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What is the minimum amount of G731-0626 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G731-0626
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G731-0626
  • 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 G731-0626 available by request