C121-0016 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C121-0016 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
C121-0016 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound C121-0016
2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

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

C121-0016

Molecular Formula

C22H21ClN4S (C22 H21 ClN4 S)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-57-dimethyl-6-[(2-methylphenyl)methyl]-[124]triazolo[15-a]pyrimidine

SMILES

Cc1c(Cc(c(C)nc2n3)c(C)n2nc3SCc(cccc2)c2Cl)cccc1

InChI

InChI=1S/C22H21ClN4S/c1-14-8-4-5-9-17(14)12-19-15(2)24-21-25-22(26-27(21)16(19)3)28-13-18-10-6-7-11-20(18)23/h4-11H,12-13H2,1-3H3

InChI Key

ZYWGIUBDNKIPGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14720623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.95

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.040

Distribution Coefficient, logD

6.039

Water Solubility, LogSw

-6.17

Polar Surface Area

29.555

Acid Dissociation Constant (pKa)

20.91

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C121-0016 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 C121-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C121-0016?
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What is the minimum amount of C121-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C121-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C121-0016
  • 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 C121-0016 available by request