C118-0414 Screening compound: 7-(2-chlorophenyl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C118-0414 Screening compound: 7-(2-chlorophenyl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
C118-0414 Screening compound: 7-(2-chlorophenyl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C118-0414
7-(2-chlorophenyl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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

C118-0414

Molecular Formula

C20H17ClFN5OS (C20 H17 ClFN5 OS)

Compound Name

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

IUPAC name

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

SMILES

CC(Nc1nc(SCc(cccc2)c2F)nn1C1c(cccc2)c2Cl)=C1C(N)=O

InChI

InChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(13-7-3-4-8-14(13)21)27-19(24-11)25-20(26-27)29-10-12-6-2-5-9-15(12)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m0/s1

InChI Key

XDPGFVIUMIDFTN-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD04457136

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.222

Distribution Coefficient, logD

4.221

Water Solubility, LogSw

-4.33

Polar Surface Area

69.558

Acid Dissociation Constant (pKa)

10.00

Base Dissociation Constant (pKb)

2.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

C118-0414 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 C118-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C118-0414?
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What is the minimum amount of C118-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0414
  • 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 C118-0414 available by request