8008-8534 Screening compound: N-((E)-1-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)-N-(4H-1,2,4-triazol-4-yl)amine

8008-8534 Screening compound: N-((E)-1-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)-N-(4H-1,2,4-triazol-4-yl)amine
8008-8534 Screening compound: N-((E)-1-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)-N-(4H-1,2,4-triazol-4-yl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-8534
N-((E)-1-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)-N-(4H-1,2,4-triazol-4-yl)amine

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

8008-8534

Molecular Formula

C13H11N7O2S (C13 H11 N7 O2 S)

Compound Name

N-((E)-1-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)-N-(4H-1,2,4-triazol-4-yl)amine

IUPAC name

(E)-1-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}-N-(4H-124-triazol-4-yl)methanimine

SMILES

Cn1c(Sc(ccc(/C=N/n2cnnc2)c2)c2[N+]([O-])=O)ncc1

InChI

InChI=1S/C13H11N7O2S/c1-18-5-4-14-13(18)23-12-3-2-10(6-11(12)20(21)22)7-17-19-8-15-16-9-19/h2-9H,1H3

InChI Key

NRCBFBRJDFHAPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01420166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.34

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.312

Distribution Coefficient, logD

1.309

Water Solubility, LogSw

-2.24

Polar Surface Area

79.934

Acid Dissociation Constant (pKa)

27.69

Base Dissociation Constant (pKb)

5.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.69

8008-8534 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8008-8534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-8534?
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What is the minimum amount of 8008-8534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-8534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-8534
  • 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 8008-8534 available by request