C316-0076 Screening compound: ethyl 7-(4-fluorophenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C316-0076 Screening compound: ethyl 7-(4-fluorophenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
C316-0076 Screening compound: ethyl 7-(4-fluorophenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C316-0076
ethyl 7-(4-fluorophenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-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

C316-0076

Molecular Formula

C23H23FN4O2S (C23 H23 FN4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C1=C(C)Nc2nc(SCc3cc(C)ccc3)nn2C1c(cc1)ccc1F)=O

InChI

InChI=1S/C23H23FN4O2S/c1-4-30-21(29)19-15(3)25-22-26-23(31-13-16-7-5-6-14(2)12-16)27-28(22)20(19)17-8-10-18(24)11-9-17/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)/t20-/m0/s1

InChI Key

MXCQOUBWDTUHGV-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD06611536

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.53

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

5.570

Distribution Coefficient, logD

5.469

Water Solubility, LogSw

-5.38

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

26.10

C316-0076 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 C316-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C316-0076?
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What is the minimum amount of C316-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C316-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C316-0076
  • 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 C316-0076 available by request