1175-0004 Screening compound: 4-(2-methylprop-2-en-1-yl)-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol

1175-0004 Screening compound: 4-(2-methylprop-2-en-1-yl)-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol
1175-0004 Screening compound: 4-(2-methylprop-2-en-1-yl)-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 1175-0004
4-(2-methylprop-2-en-1-yl)-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol

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

1175-0004

Molecular Formula

C12H12N4O2S (C12 H12 N4 O2 S)

Compound Name

4-(2-methylprop-2-en-1-yl)-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol

IUPAC name

4-(2-methylprop-2-en-1-yl)-5-(3-nitrophenyl)-4H-124-triazole-3-thiol

SMILES

CC(Cn1c(S)nnc1-c1cc([N+]([O-])=O)ccc1)=C

InChI

InChI=1S/C12H12N4O2S/c1-8(2)7-15-11(13-14-12(15)19)9-4-3-5-10(6-9)16(17)18/h3-6H,1,7H2,2H3,(H,14,19)

InChI Key

CZNDCWPMEWXZST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00617767

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

276.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.093

Distribution Coefficient, logD

2.462

Water Solubility, LogSw

-3.21

Polar Surface Area

56.367

Acid Dissociation Constant (pKa)

6.89

Base Dissociation Constant (pKb)

1.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

1175-0004 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 1175-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1175-0004?
Check Price and Availability of 1175-0004, 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 1175-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1175-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1175-0004
  • 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 1175-0004 available by request