6049-0430 Screening compound: 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

6049-0430 Screening compound: 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
6049-0430 Screening compound: 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-0430
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(3-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

6049-0430

Molecular Formula

C15H16N6O2S (C15 H16 N6 O2 S)

Compound Name

5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

IUPAC name

5-[(35-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(3-methylphenyl)-4H-124-triazole-3-thiol

SMILES

Cc(n(Cc(n1-c2cc(C)ccc2)nnc1S)nc1C)c1[N+]([O-])=O

InChI

InChI=1S/C15H16N6O2S/c1-9-5-4-6-12(7-9)20-13(16-17-15(20)24)8-19-11(3)14(21(22)23)10(2)18-19/h4-7H,8H2,1-3H3,(H,17,24)

InChI Key

LSXPJLREELNKNA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03075201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.666

Distribution Coefficient, logD

0.407

Water Solubility, LogSw

-1.91

Polar Surface Area

71.767

Acid Dissociation Constant (pKa)

6.17

Base Dissociation Constant (pKb)

3.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

6049-0430 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6049-0430 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-0430?
Check Price and Availability of 6049-0430, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6049-0430 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-0430
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-0430
  • 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 6049-0430 available by request