8020-5382 Screening compound: methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

8020-5382 Screening compound: methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate
8020-5382 Screening compound: methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-5382
methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

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

8020-5382

Molecular Formula

C4H4BrN3O2 (C4 H4 BrN3 O2)

Compound Name

methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

IUPAC name

methyl 3-bromo-1H-124-triazole-5-carboxylate

SMILES

COC(c1nc(Br)n[nH]1)=O

InChI

InChI=1S/C4H4BrN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)

InChI Key

GRIBRWPXKUMRDX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13188574

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

206

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.822

Distribution Coefficient, logD

0.674

Water Solubility, LogSw

-0.76

Polar Surface Area

56.169

Acid Dissociation Constant (pKa)

3.32

Base Dissociation Constant (pKb)

-3.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8020-5382 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8020-5382 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-5382?
Check Price and Availability of 8020-5382, 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 8020-5382 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-5382
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-5382
  • 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 8020-5382 available by request