8451-17208 Screening compound: 2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one

8451-17208 Screening compound: 2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one
8451-17208 Screening compound: 2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8451-17208
2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one

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

8451-17208

Molecular Formula

C20H18N4O2S (C20 H18 N4 O2 S)

Compound Name

2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one

IUPAC name

2-{[5-(2-methoxyphenyl)-4H-124-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one

SMILES

Cc1c(C(CSc2nnc(-c(cccc3)c3OC)[nH]2)=O)c(cccc2)c2[nH]1

InChI

InChI=1S/C20H18N4O2S/c1-12-18(13-7-3-5-9-15(13)21-12)16(25)11-27-20-22-19(23-24-20)14-8-4-6-10-17(14)26-2/h3-10,21H,11H2,1-2H3,(H,22,23,24)

InChI Key

DPQINAZCVHAYIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07181631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.076

Distribution Coefficient, logD

2.006

Water Solubility, LogSw

-3.56

Polar Surface Area

63.277

Acid Dissociation Constant (pKa)

6.37

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8451-17208 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8451-17208 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8451-17208?
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What is the minimum amount of 8451-17208 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8451-17208
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8451-17208
  • 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 8451-17208 available by request