3996-0077 Screening compound: 1-(2,4-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

3996-0077 Screening compound: 1-(2,4-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
3996-0077 Screening compound: 1-(2,4-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3996-0077
1-(2,4-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

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

3996-0077

Molecular Formula

C17H16N4OS (C17 H16 N4 OS)

Compound Name

1-(2,4-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

IUPAC name

1-(24-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

Cc(cc1)cc(C)c1C(CSc1nnc(-c2ccncc2)[nH]1)=O

InChI

InChI=1S/C17H16N4OS/c1-11-3-4-14(12(2)9-11)15(22)10-23-17-19-16(20-21-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,20,21)

InChI Key

HXELPYSJDRDOPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02366335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.858

Distribution Coefficient, logD

1.829

Water Solubility, LogSw

-3.06

Polar Surface Area

55.149

Acid Dissociation Constant (pKa)

6.41

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

3996-0077 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 3996-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3996-0077?
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What is the minimum amount of 3996-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3996-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3996-0077
  • 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 3996-0077 available by request