C118-0363 Screening compound: 2-(benzylsulfanyl)-7-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C118-0363 Screening compound: 2-(benzylsulfanyl)-7-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
C118-0363 Screening compound: 2-(benzylsulfanyl)-7-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C118-0363
2-(benzylsulfanyl)-7-(2-methoxyphenyl)-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

C118-0363

Molecular Formula

C21H21N5O2S (C21 H21 N5 O2 S)

Compound Name

2-(benzylsulfanyl)-7-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

IUPAC name

2-(benzylsulfanyl)-7-(2-methoxyphenyl)-5-methyl-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxamide

SMILES

CC(Nc1nc(SCc2ccccc2)nn1C1c(cccc2)c2OC)=C1C(N)=O

InChI

InChI=1S/C21H21N5O2S/c1-13-17(19(22)27)18(15-10-6-7-11-16(15)28-2)26-20(23-13)24-21(25-26)29-12-14-8-4-3-5-9-14/h3-11,18H,12H2,1-2H3,(H2,22,27)(H,23,24,25)/t18-/m0/s1

InChI Key

HVRCWGBBBWJDCF-SFHVURJKSA-N

MDL Number (MFCD)

MFCD04457090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.212

Distribution Coefficient, logD

3.210

Water Solubility, LogSw

-3.47

Polar Surface Area

77.189

Acid Dissociation Constant (pKa)

9.84

Base Dissociation Constant (pKb)

-1.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

C118-0363 in Drug Discovery

Included in Screening Libraries

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

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 C118-0363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C118-0363?
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What is the minimum amount of C118-0363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0363
  • 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 C118-0363 available by request