1927-7952 Screening compound: 4-[(E)-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-phenyl-4H-1,2,4-triazole-3-thiol

1927-7952 Screening compound: 4-[(E)-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-phenyl-4H-1,2,4-triazole-3-thiol
1927-7952 Screening compound: 4-[(E)-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-phenyl-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 1927-7952
4-[(E)-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-phenyl-4H-1,2,4-triazole-3-thiol

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

1927-7952

Molecular Formula

C16H11ClN4O2S (C16 H11 ClN4 O2 S)

Compound Name

4-[(E)-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]amino]-5-phenyl-4H-1,2,4-triazole-3-thiol

IUPAC name

4-[(E)-[(6-chloro-2H-13-benzodioxol-5-yl)methylidene]amino]-5-phenyl-4H-124-triazole-3-thiol

SMILES

Sc1nnc(-c2ccccc2)n1/N=C/c(cc1OCOc1c1)c1Cl

InChI

InChI=1S/C16H11ClN4O2S/c17-12-7-14-13(22-9-23-14)6-11(12)8-18-21-15(19-20-16(21)24)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,24)

InChI Key

YXDOZDQUFNBPRG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01018544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.81

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.630

Distribution Coefficient, logD

2.629

Water Solubility, LogSw

-4.05

Polar Surface Area

51.194

Acid Dissociation Constant (pKa)

6.44

Base Dissociation Constant (pKb)

3.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

1927-7952 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 1927-7952 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1927-7952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1927-7952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1927-7952
  • 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 1927-7952 available by request