3330-2921 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

3330-2921 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide
3330-2921 Screening compound: N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-2921
N-{[4-(4-bromophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

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

3330-2921

Molecular Formula

C17H15BrN4O2S (C17 H15 BrN4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(COc1ccccc1)NCC(N1c(cc2)ccc2Br)=NNC1=S

InChI

InChI=1S/C17H15BrN4O2S/c18-12-6-8-13(9-7-12)22-15(20-21-17(22)25)10-19-16(23)11-24-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,23)(H,21,25)

InChI Key

BETTVUWWLZFFQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04409974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.3

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

3.312

Distribution Coefficient, logD

2.461

Water Solubility, LogSw

-3.50

Polar Surface Area

58.800

Acid Dissociation Constant (pKa)

6.62

Base Dissociation Constant (pKb)

4.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

3330-2921 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3330-2921 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-2921?
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What is the minimum amount of 3330-2921 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-2921
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-2921
  • 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 3330-2921 available by request