C592-3947 Screening compound: N-cyclohexyl-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C592-3947 Screening compound: N-cyclohexyl-2-({4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C592-3947 Screening compound: N-cyclohexyl-2-({4-methyl-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 C592-3947
N-cyclohexyl-2-({4-methyl-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

C592-3947

Molecular Formula

C17H25N5OS (C17 H25 N5 OS)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(Cc(n2C)nnc2SCC(NC2CCCCC2)=O)ccc1

InChI

InChI=1S/C17H25N5OS/c1-21-10-6-9-14(21)11-15-19-20-17(22(15)2)24-12-16(23)18-13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11-12H2,1-2H3,(H,18,23)

InChI Key

WBYKHFIRZPIJSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04474252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.159

Distribution Coefficient, logD

2.159

Water Solubility, LogSw

-2.40

Polar Surface Area

53.122

Acid Dissociation Constant (pKa)

15.76

Base Dissociation Constant (pKb)

3.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.80

C592-3947 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C592-3947 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3947?
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What is the minimum amount of C592-3947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3947
  • 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 C592-3947 available by request