C121-0439 Screening compound: N-(butan-2-yl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide

C121-0439 Screening compound: N-(butan-2-yl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide
C121-0439 Screening compound: N-(butan-2-yl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C121-0439
N-(butan-2-yl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)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

C121-0439

Molecular Formula

C22H29N5OS (C22 H29 N5 OS)

Compound Name

N-(butan-2-yl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide

IUPAC name

N-(butan-2-yl)-2-({6-[(25-dimethylphenyl)methyl]-57-dimethyl-[124]triazolo[15-a]pyrimidin-2-yl}sulfanyl)acetamide

SMILES

CCC(C)NC(CSc1nn2c(C)c(Cc3c(C)ccc(C)c3)c(C)nc2n1)=O

InChI

InChI=1S/C22H29N5OS/c1-7-15(4)23-20(28)12-29-22-25-21-24-16(5)19(17(6)27(21)26-22)11-18-10-13(2)8-9-14(18)3/h8-10,15H,7,11-12H2,1-6H3,(H,23,28)/t15-/m0/s1

InChI Key

DQZNQCHFSMKXIZ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14720732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.364

Distribution Coefficient, logD

4.364

Water Solubility, LogSw

-4.26

Polar Surface Area

53.739

Acid Dissociation Constant (pKa)

16.02

Base Dissociation Constant (pKb)

3.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

C121-0439 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C121-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C121-0439?
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What is the minimum amount of C121-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C121-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C121-0439
  • 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 C121-0439 available by request