8013-4927 Screening compound: 2-{[5-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N~1~-(4-methoxyphenyl)acetamide

8013-4927 Screening compound: 2-{[5-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N~1~-(4-methoxyphenyl)acetamide
8013-4927 Screening compound: 2-{[5-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N~1~-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4927
2-{[5-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N~1~-(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

8013-4927

Molecular Formula

C25H24ClN5O2S (C25 H24 ClN5 O2 S)

Compound Name

2-{[5-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N~1~-(4-methoxyphenyl)acetamide

IUPAC name

2-[(5-{[(4-chlorophenyl)amino]methyl}-4-(2-methylphenyl)-4H-124-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

SMILES

Cc(cccc1)c1-n1c(SCC(Nc(cc2)ccc2OC)=O)nnc1CNc(cc1)ccc1Cl

InChI

InChI=1S/C25H24ClN5O2S/c1-17-5-3-4-6-22(17)31-23(15-27-19-9-7-18(26)8-10-19)29-30-25(31)34-16-24(32)28-20-11-13-21(33-2)14-12-20/h3-14,27H,15-16H2,1-2H3,(H,28,32)

InChI Key

HYRWIXCSNRINJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.02

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

5.142

Distribution Coefficient, logD

5.142

Water Solubility, LogSw

-5.52

Polar Surface Area

66.587

Acid Dissociation Constant (pKa)

12.57

Base Dissociation Constant (pKb)

1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

References: we are preparing a list of scientific research reports with 8013-4927 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4927
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4927
  • 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 8013-4927 available by request