3615-0090 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazole

3615-0090 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazole
3615-0090 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 3615-0090
5-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazole

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

3615-0090

Molecular Formula

C16H13ClN4O2S (C16 H13 ClN4 O2 S)

Compound Name

5-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazole

IUPAC name

5-{[(2H-13-benzodioxol-5-yl)methyl]sulfanyl}-1-(3-chloro-4-methylphenyl)-1H-1234-tetrazole

SMILES

Cc(ccc(-n1nnnc1SCc(cc1)cc2c1OCO2)c1)c1Cl

InChI

InChI=1S/C16H13ClN4O2S/c1-10-2-4-12(7-13(10)17)21-16(18-19-20-21)24-8-11-3-5-14-15(6-11)23-9-22-14/h2-7H,8-9H2,1H3

InChI Key

AIUFAWHWFKAPLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02221456

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.618

Distribution Coefficient, logD

4.618

Water Solubility, LogSw

-4.76

Polar Surface Area

57.004

Acid Dissociation Constant (pKa)

24.41

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

3615-0090 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3615-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3615-0090?
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What is the minimum amount of 3615-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3615-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3615-0090
  • 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 3615-0090 available by request