C118-0504 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C118-0504 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
C118-0504 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C118-0504
2-{[(2-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(pyridin-3-yl)-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

C118-0504

Molecular Formula

C19H17ClN6OS (C19 H17 ClN6 OS)

Compound Name

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

IUPAC name

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

SMILES

CC(Nc1nc(SCc(cccc2)c2Cl)nn1C1c2cnccc2)=C1C(N)=O

InChI

InChI=1S/C19H17ClN6OS/c1-11-15(17(21)27)16(12-6-4-8-22-9-12)26-18(23-11)24-19(25-26)28-10-13-5-2-3-7-14(13)20/h2-9,16H,10H2,1H3,(H2,21,27)(H,23,24,25)/t16-/m0/s1

InChI Key

WFYYBKGVBQXLER-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04457216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.853

Distribution Coefficient, logD

2.848

Water Solubility, LogSw

-3.53

Polar Surface Area

79.076

Acid Dissociation Constant (pKa)

9.96

Base Dissociation Constant (pKb)

5.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

C118-0504 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C118-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C118-0504?
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What is the minimum amount of C118-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0504
  • 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 C118-0504 available by request