3996-0204 Screening compound: 1-[4-(propan-2-yl)phenyl]-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

3996-0204 Screening compound: 1-[4-(propan-2-yl)phenyl]-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
3996-0204 Screening compound: 1-[4-(propan-2-yl)phenyl]-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 3996-0204
1-[4-(propan-2-yl)phenyl]-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

3996-0204

Molecular Formula

C18H18N4OS (C18 H18 N4 OS)

Compound Name

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

IUPAC name

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

SMILES

CC(C)c(cc1)ccc1C(CSc1nnc(-c2ccncc2)[nH]1)=O

InChI

InChI=1S/C18H18N4OS/c1-12(2)13-3-5-14(6-4-13)16(23)11-24-18-20-17(21-22-18)15-7-9-19-10-8-15/h3-10,12H,11H2,1-2H3,(H,20,21,22)

InChI Key

UAXPANBUCMSWKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02366446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.077

Distribution Coefficient, logD

2.048

Water Solubility, LogSw

-3.22

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

22.20

3996-0204 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 3996-0204 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3996-0204?
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What is the minimum amount of 3996-0204 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3996-0204
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3996-0204
  • 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 3996-0204 available by request