V018-3159 Screening compound: 2-(4-chlorophenoxy)-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide

V018-3159 Screening compound: 2-(4-chlorophenoxy)-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide
V018-3159 Screening compound: 2-(4-chlorophenoxy)-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V018-3159
2-(4-chlorophenoxy)-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide

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

V018-3159

Molecular Formula

C31H25ClFN5O4S (C31 H25 ClFN5 O4 S)

Compound Name

2-(4-chlorophenoxy)-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide

IUPAC name

2-(4-chlorophenoxy)-N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-124-triazol-3-yl)-2-phenylethyl]acetamide

SMILES

[O-][N+](c(cc1)ccc1-n1c(SCc(cc2)ccc2F)nnc1C(Cc1ccccc1)NC(COc(cc1)ccc1Cl)=O)=O

InChI

InChI=1S/C31H25ClFN5O4S/c32-23-8-16-27(17-9-23)42-19-29(39)34-28(18-21-4-2-1-3-5-21)30-35-36-31(43-20-22-6-10-24(33)11-7-22)37(30)25-12-14-26(15-13-25)38(40)41/h1-17,28H,18-20H2,(H,34,39)/t28-/m0/s1

InChI Key

AGAIYZIPHHXCGO-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD14238829

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

618.09

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.208

Distribution Coefficient, logD

6.208

Water Solubility, LogSw

-6.26

Polar Surface Area

89.423

Acid Dissociation Constant (pKa)

12.63

Base Dissociation Constant (pKb)

0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.90

V018-3159 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 V018-3159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V018-3159?
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What is the minimum amount of V018-3159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V018-3159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V018-3159
  • 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 V018-3159 available by request