Y502-0744 Screening compound: (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl [4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl] sulfide

Y502-0744 Screening compound: (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl [4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl] sulfide
Y502-0744 Screening compound: (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl [4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl] sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-0744
(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl [4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl] sulfide

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

Y502-0744

Molecular Formula

C15H20N8O2S (C15 H20 N8 O2 S)

Compound Name

(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl [4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl] sulfide

IUPAC name

3-{[(35-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-124-triazole

SMILES

CCn(cc1)nc1-c(n1CC)nnc1SCn1nc(C)c([N+]([O-])=O)c1C

InChI

InChI=1S/C15H20N8O2S/c1-5-20-8-7-12(19-20)14-16-17-15(21(14)6-2)26-9-22-11(4)13(23(24)25)10(3)18-22/h7-8H,5-6,9H2,1-4H3

InChI Key

GKAQUTMSQNSPKT-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.439

Distribution Coefficient, logD

1.438

Water Solubility, LogSw

-2.10

Polar Surface Area

83.812

Acid Dissociation Constant (pKa)

19.88

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.67

Y502-0744 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 Y502-0744 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-0744?
Check Price and Availability of Y502-0744, 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 Y502-0744 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-0744
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-0744
  • 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 Y502-0744 available by request