8020-4808 Screening compound: 2,5-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]benzaldehyde

8020-4808 Screening compound: 2,5-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]benzaldehyde
8020-4808 Screening compound: 2,5-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]benzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4808
2,5-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]benzaldehyde

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

8020-4808

Molecular Formula

C12H13N3O (C12 H13 N3 O)

Compound Name

2,5-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]benzaldehyde

IUPAC name

25-dimethyl-3-[(1H-124-triazol-1-yl)methyl]benzaldehyde

SMILES

Cc1cc(C=O)c(C)c(Cn2ncnc2)c1

InChI

InChI=1S/C12H13N3O/c1-9-3-11(5-15-8-13-7-14-15)10(2)12(4-9)6-16/h3-4,6-8H,5H2,1-2H3

InChI Key

UPWPCFPKXFPMBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07162614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

215.25

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.516

Distribution Coefficient, logD

1.516

Water Solubility, LogSw

-1.16

Polar Surface Area

39.374

Acid Dissociation Constant (pKa)

25.09

Base Dissociation Constant (pKb)

2.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8020-4808 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8020-4808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4808?
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What is the minimum amount of 8020-4808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4808
  • 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 8020-4808 available by request