K400-04363 Screening compound: 4-methyl-3-nitro-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide

K400-04363 Screening compound: 4-methyl-3-nitro-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
K400-04363 Screening compound: 4-methyl-3-nitro-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-04363
4-methyl-3-nitro-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide

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

K400-04363

Molecular Formula

C26H20F3N5O4S (C26 H20 F3 N5 O4 S)

Compound Name

4-methyl-3-nitro-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide

IUPAC name

4-methyl-3-nitro-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl}methyl)benzamide

SMILES

Cc(ccc(C(NCc(n1-c2cc(C(F)(F)F)ccc2)nnc1SCC(c1ccccc1)=O)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C26H20F3N5O4S/c1-16-10-11-18(12-21(16)34(37)38)24(36)30-14-23-31-32-25(39-15-22(35)17-6-3-2-4-7-17)33(23)20-9-5-8-19(13-20)26(27,28)29/h2-13H,14-15H2,1H3,(H,30,36)

InChI Key

GLLUPKTWWBUMHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088447

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.54

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.790

Distribution Coefficient, logD

4.790

Water Solubility, LogSw

-4.72

Polar Surface Area

96.701

Acid Dissociation Constant (pKa)

10.69

Base Dissociation Constant (pKb)

-0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.38

K400-04363 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 K400-04363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-04363?
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What is the minimum amount of K400-04363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-04363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-04363
  • 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 K400-04363 available by request