8017-5622 Screening compound: N~1~-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

8017-5622 Screening compound: N~1~-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
8017-5622 Screening compound: N~1~-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5622
N~1~-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

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

8017-5622

Molecular Formula

C12H14N4O2S (C12 H14 N4 O2 S)

Compound Name

N~1~-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

IUPAC name

N-(4-methoxyphenyl)-3-(1H-124-triazol-5-ylsulfanyl)propanamide

SMILES

COc(cc1)ccc1NC(CCSc1ncn[nH]1)=O

InChI

InChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)15-11(17)6-7-19-12-13-8-14-16-12/h2-5,8H,6-7H2,1H3,(H,15,17)(H,13,14,16)

InChI Key

KWVHVDGNMJVGQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06017948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.461

Distribution Coefficient, logD

1.184

Water Solubility, LogSw

-2.28

Polar Surface Area

65.085

Acid Dissociation Constant (pKa)

7.45

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8017-5622 in Drug Discovery

Included in Screening Libraries

Arginase Targeted Library (2009 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8017-5622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5622?
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What is the minimum amount of 8017-5622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5622
  • 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 8017-5622 available by request