V018-1684 Screening compound: N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-pentylbenzamide

V018-1684 Screening compound: N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-pentylbenzamide
V018-1684 Screening compound: N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-pentylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V018-1684
N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-pentylbenzamide

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

V018-1684

Molecular Formula

C35H34FN5O3S (C35 H34 FN5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCCc(cc1)ccc1C(NC(Cc1ccccc1)c(n1-c(cc2)ccc2[N+]([O-])=O)nnc1SCc(cc1)ccc1F)=O

InChI

InChI=1S/C35H34FN5O3S/c1-2-3-5-8-25-11-15-28(16-12-25)34(42)37-32(23-26-9-6-4-7-10-26)33-38-39-35(45-24-27-13-17-29(36)18-14-27)40(33)30-19-21-31(22-20-30)41(43)44/h4,6-7,9-22,32H,2-3,5,8,23-24H2,1H3,(H,37,42)/t32-/m0/s1

InChI Key

SFCQOHWMHKLRSR-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD14238831

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

623.75

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

8.177

Distribution Coefficient, logD

8.177

Water Solubility, LogSw

-5.85

Polar Surface Area

82.138

Acid Dissociation Constant (pKa)

11.07

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

V018-1684 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 V018-1684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V018-1684?
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What is the minimum amount of V018-1684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V018-1684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V018-1684
  • 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 V018-1684 available by request