V003-6568 Screening compound: 1-[4-({[4-benzyl-5-(2-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]-4-(2-fluorophenyl)piperazine

V003-6568 Screening compound: 1-[4-({[4-benzyl-5-(2-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]-4-(2-fluorophenyl)piperazine
V003-6568 Screening compound: 1-[4-({[4-benzyl-5-(2-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]-4-(2-fluorophenyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-6568
1-[4-({[4-benzyl-5-(2-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]-4-(2-fluorophenyl)piperazine

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

V003-6568

Molecular Formula

C33H29FN6O3S (C33 H29 FN6 O3 S)

Compound Name

1-[4-({[4-benzyl-5-(2-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]-4-(2-fluorophenyl)piperazine

IUPAC name

1-[4-({[4-benzyl-5-(2-nitrophenyl)-4H-124-triazol-3-yl]sulfanyl}methyl)benzoyl]-4-(2-fluorophenyl)piperazine

SMILES

[O-][N+](c(cccc1)c1-c(n1Cc2ccccc2)nnc1SCc(cc1)ccc1C(N(CC1)CCN1c(cccc1)c1F)=O)=O

InChI

InChI=1S/C33H29FN6O3S/c34-28-11-5-7-13-30(28)37-18-20-38(21-19-37)32(41)26-16-14-25(15-17-26)23-44-33-36-35-31(27-10-4-6-12-29(27)40(42)43)39(33)22-24-8-2-1-3-9-24/h1-17H,18-23H2

InChI Key

GNHLGTYIMRHZHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19781973

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

608.7

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.422

Distribution Coefficient, logD

5.422

Water Solubility, LogSw

-5.71

Polar Surface Area

76.658

Acid Dissociation Constant (pKa)

18.02

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

V003-6568 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 V003-6568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-6568?
Check Price and Availability of V003-6568, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V003-6568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-6568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-6568
  • 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 V003-6568 available by request