4896-1407 Screening compound: (4Z)-3-methyl-4-({[3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

4896-1407 Screening compound: (4Z)-3-methyl-4-({[3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
4896-1407 Screening compound: (4Z)-3-methyl-4-({[3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-1407
(4Z)-3-methyl-4-({[3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-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

4896-1407

Molecular Formula

C20H18N6OS (C20 H18 N6 OS)

Compound Name

(4Z)-3-methyl-4-({[3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

(4Z)-3-methyl-4-({[3-(4-methylphenyl)-5-sulfanyl-4H-124-triazol-4-yl]amino}methylidene)-1-phenyl-45-dihydro-1H-pyrazol-5-one

SMILES

CC(/C(/C1=O)=C/Nn2c(S)nnc2-c2ccc(C)cc2)=NN1c1ccccc1

InChI

InChI=1S/C20H18N6OS/c1-13-8-10-15(11-9-13)18-22-23-20(28)26(18)21-12-17-14(2)24-25(19(17)27)16-6-4-3-5-7-16/h3-12,21H,1-2H3,(H,23,28)

InChI Key

UYZMYGOGIUCFHY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04230128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.148

Distribution Coefficient, logD

2.164

Water Solubility, LogSw

-3.27

Polar Surface Area

63.904

Acid Dissociation Constant (pKa)

6.46

Base Dissociation Constant (pKb)

-3.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

4896-1407 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4896-1407 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-1407?
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What is the minimum amount of 4896-1407 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-1407
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-1407
  • 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 4896-1407 available by request