8020-0089 Screening compound: methyl 5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate

8020-0089 Screening compound: methyl 5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
8020-0089 Screening compound: methyl 5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-0089
methyl 5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-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

8020-0089

Molecular Formula

C11H7ClF3N3O2 (C11 H7 ClF3 N3 O2)

Compound Name

methyl 5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate

IUPAC name

methyl 5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-123-triazole-4-carboxylate

SMILES

COC(c(nnn1-c2cc(C(F)(F)F)ccc2)c1Cl)=O

InChI

InChI=1S/C11H7ClF3N3O2/c1-20-10(19)8-9(12)18(17-16-8)7-4-2-3-6(5-7)11(13,14)15/h2-5H,1H3

InChI Key

YPAJODBFINHPRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10037620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.745

Distribution Coefficient, logD

2.745

Water Solubility, LogSw

-3.47

Polar Surface Area

48.637

Acid Dissociation Constant (pKa)

33.02

Base Dissociation Constant (pKb)

-3.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

8020-0089 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8020-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-0089?
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What is the minimum amount of 8020-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-0089
  • 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 8020-0089 available by request