K400-03825 Screening compound: N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

K400-03825 Screening compound: N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
K400-03825 Screening compound: N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-03825
N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)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

K400-03825

Molecular Formula

C22H17F3N8O4S2 (C22 H17 F3 N8 O4 S2)

Compound Name

N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

IUPAC name

N-{[5-({[(5-methyl-134-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-(4-nitrophenyl)-4H-124-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

SMILES

Cc1nnc(NC(CSc2nnc(CNC(c3c(C(F)(F)F)cccc3)=O)n2-c(cc2)ccc2[N+]([O-])=O)=O)s1

InChI

InChI=1S/C22H17F3N8O4S2/c1-12-28-30-20(39-12)27-18(34)11-38-21-31-29-17(32(21)13-6-8-14(9-7-13)33(36)37)10-26-19(35)15-4-2-3-5-16(15)22(23,24)25/h2-9H,10-11H2,1H3,(H,26,35)(H,27,30,34)

InChI Key

MBJPEHDYOSJBKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01933702

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

578.56

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.017

Distribution Coefficient, logD

2.977

Water Solubility, LogSw

-3.76

Polar Surface Area

130.256

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with K400-03825 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-03825?
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What is the minimum amount of K400-03825 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-03825
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-03825
  • 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 K400-03825 available by request