V028-4114 Screening compound: 4-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one

V028-4114 Screening compound: 4-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one
V028-4114 Screening compound: 4-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V028-4114
4-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one

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

V028-4114

Molecular Formula

C26H30N6O4S (C26 H30 N6 O4 S)

Compound Name

4-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one

IUPAC name

4-{[5-methyl-4-(4-methylphenyl)-4H-124-triazol-3-yl]sulfanyl}-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one

SMILES

CC(CN(CC1)C(CCCSc2nnc(C)n2-c2ccc(C)cc2)=O)N1C(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C26H30N6O4S/c1-18-6-10-22(11-7-18)31-20(3)27-28-26(31)37-16-4-5-24(33)29-14-15-30(19(2)17-29)25(34)21-8-12-23(13-9-21)32(35)36/h6-13,19H,4-5,14-17H2,1-3H3/t19-/m0/s1

InChI Key

DXKAXJQHJBKWOO-IBGZPJMESA-N

MDL Number (MFCD)

MFCD19715933

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

522.63

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.998

Distribution Coefficient, logD

2.998

Water Solubility, LogSw

-3.40

Polar Surface Area

91.210

Acid Dissociation Constant (pKa)

24.45

Base Dissociation Constant (pKb)

2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

References: we are preparing a list of scientific research reports with V028-4114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V028-4114?
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What is the minimum amount of V028-4114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V028-4114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V028-4114
  • 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 V028-4114 available by request