V031-0094 Screening compound: 3-({[5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

V031-0094 Screening compound: 3-({[5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
V031-0094 Screening compound: 3-({[5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0094
3-({[5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

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

V031-0094

Molecular Formula

C22H16F3N5OS (C22 H16 F3 N5 OS)

Compound Name

3-({[5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

IUPAC name

3-({[5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl]sulfanyl}methyl)benzamide

SMILES

NC(c1cccc(CSc2nnc(-c3cnccc3)n2-c2cc(C(F)(F)F)ccc2)c1)=O

InChI

InChI=1S/C22H16F3N5OS/c23-22(24,25)17-7-2-8-18(11-17)30-20(16-6-3-9-27-12-16)28-29-21(30)32-13-14-4-1-5-15(10-14)19(26)31/h1-12H,13H2,(H2,26,31)

InChI Key

CBPAUWQNPGYSRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27634170

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

455.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.390

Distribution Coefficient, logD

3.385

Water Solubility, LogSw

-3.70

Polar Surface Area

68.289

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

V031-0094 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with V031-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0094?
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What is the minimum amount of V031-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0094
  • 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 V031-0094 available by request