K400-06172 Screening compound: 3,4,5-triethoxy-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide

K400-06172 Screening compound: 3,4,5-triethoxy-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide
K400-06172 Screening compound: 3,4,5-triethoxy-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-06172
3,4,5-triethoxy-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-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

K400-06172

Molecular Formula

C30H32FN5O5S (C30 H32 FN5 O5 S)

Compound Name

3,4,5-triethoxy-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

345-triethoxy-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-124-triazol-3-yl]methyl}benzamide

SMILES

CCOc1cc(C(NCc(n2-c3ccccc3)nnc2SCC(Nc(cccc2)c2F)=O)=O)cc(OCC)c1OCC

InChI

InChI=1S/C30H32FN5O5S/c1-4-39-24-16-20(17-25(40-5-2)28(24)41-6-3)29(38)32-18-26-34-35-30(36(26)21-12-8-7-9-13-21)42-19-27(37)33-23-15-11-10-14-22(23)31/h7-17H,4-6,18-19H2,1-3H3,(H,32,38)(H,33,37)

InChI Key

KCCXNMJIJHBRQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01933726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.68

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.992

Distribution Coefficient, logD

3.992

Water Solubility, LogSw

-4.03

Polar Surface Area

94.543

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

References: we are preparing a list of scientific research reports with K400-06172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-06172?
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What is the minimum amount of K400-06172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-06172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-06172
  • 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 K400-06172 available by request