V016-6782 Screening compound: N-[1-(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)ethyl]-4-nitrobenzamide

V016-6782 Screening compound: N-[1-(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)ethyl]-4-nitrobenzamide
V016-6782 Screening compound: N-[1-(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)ethyl]-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-6782
N-[1-(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)ethyl]-4-nitrobenzamide

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

V016-6782

Molecular Formula

C25H22N6O5S (C25 H22 N6 O5 S)

Compound Name

N-[1-(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)ethyl]-4-nitrobenzamide

IUPAC name

N-[1-(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-124-triazol-3-yl)ethyl]-4-nitrobenzamide

SMILES

CC(c(n1-c(cc2)ccc2[N+]([O-])=O)nnc1SCc1cc(C)ccc1)NC(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C25H22N6O5S/c1-16-4-3-5-18(14-16)15-37-25-28-27-23(29(25)20-10-12-22(13-11-20)31(35)36)17(2)26-24(32)19-6-8-21(9-7-19)30(33)34/h3-14,17H,15H2,1-2H3,(H,26,32)/t17-/m0/s1

InChI Key

UZNZRQFYMQTGAT-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14238801

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

518.55

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.039

Distribution Coefficient, logD

5.039

Water Solubility, LogSw

-4.69

Polar Surface Area

115.324

Acid Dissociation Constant (pKa)

11.74

Base Dissociation Constant (pKb)

0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

References: we are preparing a list of scientific research reports with V016-6782 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-6782?
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What is the minimum amount of V016-6782 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-6782
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-6782
  • 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 V016-6782 available by request