3652-0194 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone

3652-0194 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone
3652-0194 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 3652-0194
1-(2,3-dihydro-1H-indol-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone

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

3652-0194

Molecular Formula

C12H12N4OS (C12 H12 N4 OS)

Compound Name

1-(2,3-dihydro-1H-indol-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone

IUPAC name

1-(23-dihydro-1H-indol-1-yl)-2-(4H-124-triazol-3-ylsulfanyl)ethan-1-one

SMILES

O=C(CSc1nnc[nH]1)N(CC1)c2c1cccc2

InChI

InChI=1S/C12H12N4OS/c17-11(7-18-12-13-8-14-15-12)16-6-5-9-3-1-2-4-10(9)16/h1-4,8H,5-7H2,(H,13,14,15)

InChI Key

PPUDGHYLORRMDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02127908

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

260.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.838

Distribution Coefficient, logD

0.484

Water Solubility, LogSw

-2.01

Polar Surface Area

49.815

Acid Dissociation Constant (pKa)

8.71

Base Dissociation Constant (pKb)

1.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3652-0194 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3652-0194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3652-0194?
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What is the minimum amount of 3652-0194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3652-0194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3652-0194
  • 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 3652-0194 available by request