6161-0052 Screening compound: 2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide

6161-0052 Screening compound: 2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide
6161-0052 Screening compound: 2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6161-0052
2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide

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

6161-0052

Molecular Formula

C23H23N5O2S (C23 H23 N5 O2 S)

Compound Name

2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide

IUPAC name

2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide

SMILES

COc(cc1)ccc1NC(CSc1nnc(Cc2c[nH]c3c2cccc3)n1CC=C)=O

InChI

InChI=1S/C23H23N5O2S/c1-3-12-28-21(13-16-14-24-20-7-5-4-6-19(16)20)26-27-23(28)31-15-22(29)25-17-8-10-18(30-2)11-9-17/h3-11,14,24H,1,12-13,15H2,2H3,(H,25,29)

InChI Key

YKBKIMVFHQFEEY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.849

Distribution Coefficient, logD

3.849

Water Solubility, LogSw

-4.10

Polar Surface Area

65.759

Acid Dissociation Constant (pKa)

12.47

Base Dissociation Constant (pKb)

2.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

References: we are preparing a list of scientific research reports with 6161-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6161-0052?
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What is the minimum amount of 6161-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6161-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6161-0052
  • 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 6161-0052 available by request