3330-2731 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

3330-2731 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
3330-2731 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-2731
N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)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

3330-2731

Molecular Formula

C17H12BrF3N4OS (C17 H12 BrF3 N4 OS)

Compound Name

N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

IUPAC name

N-{[4-(4-bromophenyl)-5-sulfanylidene-45-dihydro-1H-124-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

SMILES

O=C(c1c(C(F)(F)F)cccc1)NCC(N1c(cc2)ccc2Br)=NNC1=S

InChI

InChI=1S/C17H12BrF3N4OS/c18-10-5-7-11(8-6-10)25-14(23-24-16(25)27)9-22-15(26)12-3-1-2-4-13(12)17(19,20)21/h1-8H,9H2,(H,22,26)(H,24,27)

InChI Key

BSMMPWITIPBAFH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04409910

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.119

Distribution Coefficient, logD

3.269

Water Solubility, LogSw

-4.44

Polar Surface Area

51.514

Acid Dissociation Constant (pKa)

6.62

Base Dissociation Constant (pKb)

4.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

3330-2731 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 3330-2731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-2731?
Check Price and Availability of 3330-2731, 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 3330-2731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-2731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-2731
  • 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 3330-2731 available by request