K400-09973 Screening compound: N-({4-(4-nitrophenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

K400-09973 Screening compound: N-({4-(4-nitrophenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide
K400-09973 Screening compound: N-({4-(4-nitrophenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-09973
N-({4-(4-nitrophenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

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

K400-09973

Molecular Formula

C22H17N5O5S (C22 H17 N5 O5 S)

Compound Name

N-({4-(4-nitrophenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

IUPAC name

N-{[4-(4-nitrophenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-124-triazol-3-yl]methyl}furan-2-carboxamide

SMILES

[O-][N+](c(cc1)ccc1-n1c(SCC(c2ccccc2)=O)nnc1CNC(c1ccco1)=O)=O

InChI

InChI=1S/C22H17N5O5S/c28-18(15-5-2-1-3-6-15)14-33-22-25-24-20(13-23-21(29)19-7-4-12-32-19)26(22)16-8-10-17(11-9-16)27(30)31/h1-12H,13-14H2,(H,23,29)

InChI Key

XWGAHOWGDNWXGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.698

Distribution Coefficient, logD

2.698

Water Solubility, LogSw

-3.12

Polar Surface Area

105.580

Acid Dissociation Constant (pKa)

12.38

Base Dissociation Constant (pKb)

-0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.09

K400-09973 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K400-09973 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-09973?
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What is the minimum amount of K400-09973 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-09973
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-09973
  • 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 K400-09973 available by request