3330-2591 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

3330-2591 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
3330-2591 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-2591
N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

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

3330-2591

Molecular Formula

C16H12BrFN4OS (C16 H12 BrFN4 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C(c(cccc1)c1F)NCC(N1c(cc2)ccc2Br)=NNC1=S

InChI

InChI=1S/C16H12BrFN4OS/c17-10-5-7-11(8-6-10)22-14(20-21-16(22)24)9-19-15(23)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,23)(H,21,24)

InChI Key

FFGGYSNGFQJFQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04409837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.729

Distribution Coefficient, logD

2.879

Water Solubility, LogSw

-4.26

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

6.30

References: we are preparing a list of scientific research reports with 3330-2591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-2591?
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What is the minimum amount of 3330-2591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-2591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-2591
  • 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 3330-2591 available by request