C316-0161 Screening compound: ethyl 7-(4-chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C316-0161 Screening compound: ethyl 7-(4-chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
C316-0161 Screening compound: ethyl 7-(4-chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C316-0161
ethyl 7-(4-chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

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

C316-0161

Molecular Formula

C22H20Cl2N4O2S (C22 H20 Cl2 N4 O2 S)

Compound Name

ethyl 7-(4-chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

IUPAC name

ethyl 7-(4-chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxylate

SMILES

CCOC(C1=C(C)Nc2nc(SCc3cccc(Cl)c3)nn2C1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C22H20Cl2N4O2S/c1-3-30-20(29)18-13(2)25-21-26-22(31-12-14-5-4-6-17(24)11-14)27-28(21)19(18)15-7-9-16(23)10-8-15/h4-11,19H,3,12H2,1-2H3,(H,25,26,27)/t19-/m0/s1

InChI Key

QJARYFSQDCHKRY-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14748269

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.144

Distribution Coefficient, logD

6.043

Water Solubility, LogSw

-6.31

Polar Surface Area

56.253

Acid Dissociation Constant (pKa)

7.98

Base Dissociation Constant (pKb)

-3.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

C316-0161 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C316-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C316-0161?
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What is the minimum amount of C316-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C316-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C316-0161
  • 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 C316-0161 available by request