4073-0103 Screening compound: 2-{5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

4073-0103 Screening compound: 2-{5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
4073-0103 Screening compound: 2-{5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4073-0103
2-{5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

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

4073-0103

Molecular Formula

C19H15F3N4S (C19 H15 F3 N4 S)

Compound Name

2-{5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

IUPAC name

2-{5-[2-(trifluoromethyl)phenyl]-1H-124-triazol-1-yl}-4H5H6H7H8H-cyclohepta[b]thiophene-3-carbonitrile

SMILES

N#Cc1c(-n2ncnc2-c2c(C(F)(F)F)cccc2)sc2c1CCCCC2

InChI

InChI=1S/C19H15F3N4S/c20-19(21,22)15-8-5-4-7-13(15)17-24-11-25-26(17)18-14(10-23)12-6-2-1-3-9-16(12)27-18/h4-5,7-8,11H,1-3,6,9H2

InChI Key

AIBKNQVVYKIQAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01654977

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.42

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.111

Distribution Coefficient, logD

5.111

Water Solubility, LogSw

-5.36

Polar Surface Area

43.207

Acid Dissociation Constant (pKa)

25.49

Base Dissociation Constant (pKb)

1.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

4073-0103 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Annotated Library (21441 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4073-0103 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4073-0103?
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What is the minimum amount of 4073-0103 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4073-0103
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4073-0103
  • 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 4073-0103 available by request