8014-1676 Screening compound: N-(4-bromophenyl)-2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

8014-1676 Screening compound: N-(4-bromophenyl)-2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
8014-1676 Screening compound: N-(4-bromophenyl)-2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-1676
N-(4-bromophenyl)-2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

8014-1676

Molecular Formula

C14H13BrN8O3S (C14 H13 BrN8 O3 S)

Compound Name

N-(4-bromophenyl)-2-({4-methyl-5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(4-bromophenyl)-2-({4-methyl-5-[(3-nitro-1H-124-triazol-1-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cn1c(SCC(Nc(cc2)ccc2Br)=O)nnc1Cn(cn1)nc1[N+]([O-])=O

InChI

InChI=1S/C14H13BrN8O3S/c1-21-11(6-22-8-16-13(20-22)23(25)26)18-19-14(21)27-7-12(24)17-10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H,17,24)

InChI Key

LHXLFGRAXWJNHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03767883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.28

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.516

Distribution Coefficient, logD

1.515

Water Solubility, LogSw

-2.55

Polar Surface Area

105.844

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

4.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

8014-1676 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8014-1676 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8014-1676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-1676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-1676
  • 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 8014-1676 available by request