D047-0031 Screening compound: 4-ethyl-5-{[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-4H-1,2,4-triazole-3-thiol

D047-0031 Screening compound: 4-ethyl-5-{[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-4H-1,2,4-triazole-3-thiol
D047-0031 Screening compound: 4-ethyl-5-{[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound D047-0031
4-ethyl-5-{[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-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

D047-0031

Molecular Formula

C13H15N7S (C13 H15 N7 S)

Compound Name

4-ethyl-5-{[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-4H-1,2,4-triazole-3-thiol

IUPAC name

4-ethyl-5-{[5-(4-methylphenyl)-2H-1234-tetrazol-2-yl]methyl}-4H-124-triazole-3-thiol

SMILES

CCn1c(S)nnc1Cn1nnc(-c2ccc(C)cc2)n1

InChI

InChI=1S/C13H15N7S/c1-3-19-11(14-16-13(19)21)8-20-17-12(15-18-20)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,16,21)

InChI Key

GXTJEODCRXXHTG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.875

Distribution Coefficient, logD

1.665

Water Solubility, LogSw

-1.82

Polar Surface Area

62.062

Acid Dissociation Constant (pKa)

7.61

Base Dissociation Constant (pKb)

7.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

D047-0031 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D047-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D047-0031?
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What is the minimum amount of D047-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D047-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D047-0031
  • 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 D047-0031 available by request