C592-2636 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C592-2636 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C592-2636 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2636
2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

C592-2636

Molecular Formula

C17H19N5OS (C17 H19 N5 OS)

Compound Name

2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cn1c(Cc(n2Cc3ccccc3)nnc2SCC(N)=O)ccc1

InChI

InChI=1S/C17H19N5OS/c1-21-9-5-8-14(21)10-16-19-20-17(24-12-15(18)23)22(16)11-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H2,18,23)

InChI Key

NKCAZXALLCFEFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05902881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.880

Distribution Coefficient, logD

1.880

Water Solubility, LogSw

-2.24

Polar Surface Area

61.503

Acid Dissociation Constant (pKa)

15.64

Base Dissociation Constant (pKb)

2.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

C592-2636 in Drug Discovery

Included in Screening Libraries

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

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with C592-2636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2636?
Check Price and Availability of C592-2636, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C592-2636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2636
  • 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 C592-2636 available by request