8008-9637 Screening compound: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

8008-9637 Screening compound: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide
8008-9637 Screening compound: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-9637
2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]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

8008-9637

Molecular Formula

C25H30N4O2S (C25 H30 N4 O2 S)

Compound Name

2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

SMILES

CC(C)(C)c(cc1)ccc1-c(n1-c2ccccc2)nnc1SCC(NCC1OCCC1)=O

InChI

InChI=1S/C25H30N4O2S/c1-25(2,3)19-13-11-18(12-14-19)23-27-28-24(29(23)20-8-5-4-6-9-20)32-17-22(30)26-16-21-10-7-15-31-21/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,30)/t21-/m1/s1

InChI Key

HJZZNCNUZIMPPH-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD01417922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.597

Distribution Coefficient, logD

4.597

Water Solubility, LogSw

-4.33

Polar Surface Area

57.838

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8008-9637 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 8008-9637 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-9637?
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What is the minimum amount of 8008-9637 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-9637
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-9637
  • 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 8008-9637 available by request