G857-1079 Screening compound: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

G857-1079 Screening compound: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
G857-1079 Screening compound: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound G857-1079
3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

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

G857-1079

Molecular Formula

C17H15N3O4S (C17 H15 N3 O4 S)

Compound Name

3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

IUPAC name

3-[(2H-13-benzodioxol-5-yloxy)methyl]-4-(4-methoxyphenyl)-45-dihydro-1H-124-triazole-5-thione

SMILES

COc(cc1)ccc1N(C(COc(cc1)cc2c1OCO2)=NN1)C1=S

InChI

InChI=1S/C17H15N3O4S/c1-21-12-4-2-11(3-5-12)20-16(18-19-17(20)25)9-22-13-6-7-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,25)

InChI Key

BDPKJHAVQKBRDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06407550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.957

Distribution Coefficient, logD

2.120

Water Solubility, LogSw

-3.44

Polar Surface Area

58.988

Acid Dissociation Constant (pKa)

6.63

Base Dissociation Constant (pKb)

4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

G857-1079 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 G857-1079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G857-1079?
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What is the minimum amount of G857-1079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G857-1079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G857-1079
  • 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 G857-1079 available by request