4896-1529 Screening compound: 4-[(E)-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]amino]-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

4896-1529 Screening compound: 4-[(E)-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]amino]-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
4896-1529 Screening compound: 4-[(E)-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]amino]-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-1529
4-[(E)-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]amino]-5-(4-methylphenyl)-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

4896-1529

Molecular Formula

C16H14N4OS (C16 H14 N4 OS)

Compound Name

4-[(E)-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]amino]-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

IUPAC name

4-[(E)-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]amino]-5-(4-methylphenyl)-4H-124-triazole-3-thiol

SMILES

Cc(cc1)ccc1-c(n1/N=C/C=C/c2ccco2)nnc1S

InChI

InChI=1S/C16H14N4OS/c1-12-6-8-13(9-7-12)15-18-19-16(22)20(15)17-10-2-4-14-5-3-11-21-14/h2-11H,1H3,(H,19,22)

InChI Key

BNASEDGWYLQEHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01243201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.035

Distribution Coefficient, logD

2.566

Water Solubility, LogSw

-3.01

Polar Surface Area

42.459

Acid Dissociation Constant (pKa)

7.11

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

4896-1529 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 4896-1529 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-1529?
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What is the minimum amount of 4896-1529 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-1529
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-1529
  • 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 4896-1529 available by request