4073-0133 Screening compound: 2-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl cyanide

4073-0133 Screening compound: 2-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl cyanide
4073-0133 Screening compound: 2-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4073-0133
2-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl cyanide

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

4073-0133

Molecular Formula

C19H18N4OS (C19 H18 N4 OS)

Compound Name

2-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl cyanide

IUPAC name

2-[5-(2-methoxyphenyl)-1H-124-triazol-1-yl]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carbonitrile

SMILES

COc(cccc1)c1-c1ncnn1-c(sc1c2CCCCC1)c2C#N

InChI

InChI=1S/C19H18N4OS/c1-24-16-9-6-5-8-14(16)18-21-12-22-23(18)19-15(11-20)13-7-3-2-4-10-17(13)25-19/h5-6,8-9,12H,2-4,7,10H2,1H3

InChI Key

ZUQLAOGWTQLWOJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01654960

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.426

Distribution Coefficient, logD

4.426

Water Solubility, LogSw

-4.66

Polar Surface Area

50.837

Acid Dissociation Constant (pKa)

25.49

Base Dissociation Constant (pKb)

2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.58

4073-0133 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4073-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4073-0133?
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What is the minimum amount of 4073-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4073-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4073-0133
  • 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 4073-0133 available by request