4491-0202 Screening compound: 3-(benzylamino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

4491-0202 Screening compound: 3-(benzylamino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
4491-0202 Screening compound: 3-(benzylamino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-0202
3-(benzylamino)-6-methyl-4,5-dihydro-1,2,4-triazin-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

4491-0202

Molecular Formula

C11H12N4O (C11 H12 N4 O)

Compound Name

3-(benzylamino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

IUPAC name

3-(benzylamino)-6-methyl-45-dihydro-124-triazin-5-one

SMILES

CC1=NN=C(NCc2ccccc2)NC1=O

InChI

InChI=1S/C11H12N4O/c1-8-10(16)13-11(15-14-8)12-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,15,16)

InChI Key

WNQCIXTVCHTXGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02332283

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

216.24

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.318

Distribution Coefficient, logD

1.318

Water Solubility, LogSw

-1.81

Polar Surface Area

55.619

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

2.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

4491-0202 in Drug Discovery

Included in Screening Libraries

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

Fragments Library (11262 compounds)

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 4491-0202 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-0202?
Check Price and Availability of 4491-0202, 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 4491-0202 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-0202
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-0202
  • 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 4491-0202 available by request