8012-7244 Screening compound: 3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

8012-7244 Screening compound: 3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
8012-7244 Screening compound: 3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7244
3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

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

8012-7244

Molecular Formula

C17H14ClN3O3S (C17 H14 ClN3 O3 S)

Compound Name

3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

IUPAC name

3-{[(6-chloro-2H-13-benzodioxol-5-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-124-triazole

SMILES

C=CCn1c(SCc(cc2OCOc2c2)c2Cl)nnc1-c1ccco1

InChI

InChI=1S/C17H14ClN3O3S/c1-2-5-21-16(13-4-3-6-22-13)19-20-17(21)25-9-11-7-14-15(8-12(11)18)24-10-23-14/h2-4,6-8H,1,5,9-10H2

InChI Key

MXOOVMJYPXCASI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03034998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.286

Distribution Coefficient, logD

4.286

Water Solubility, LogSw

-4.51

Polar Surface Area

49.913

Acid Dissociation Constant (pKa)

22.66

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

8012-7244 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Antibacterial Compounds Library (13827 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-7244 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7244
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7244
  • 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 8012-7244 available by request