8016-9481 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-2-{[1-(3-hydroxypropyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}acetamide

8016-9481 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-2-{[1-(3-hydroxypropyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}acetamide
8016-9481 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-2-{[1-(3-hydroxypropyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9481
N~1~-(1,3-benzodioxol-5-yl)-2-{[1-(3-hydroxypropyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}acetamide

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

8016-9481

Molecular Formula

C13H15N5O4S (C13 H15 N5 O4 S)

Compound Name

N~1~-(1,3-benzodioxol-5-yl)-2-{[1-(3-hydroxypropyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[1-(3-hydroxypropyl)-1H-1234-tetrazol-5-yl]sulfanyl}acetamide

SMILES

OCCCn1nnnc1SCC(Nc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C13H15N5O4S/c19-5-1-4-18-13(15-16-17-18)23-7-12(20)14-9-2-3-10-11(6-9)22-8-21-10/h2-3,6,19H,1,4-5,7-8H2,(H,14,20)

InChI Key

OEQNSTHBOCLPJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.577

Distribution Coefficient, logD

0.577

Water Solubility, LogSw

-2.21

Polar Surface Area

96.923

Acid Dissociation Constant (pKa)

11.47

Base Dissociation Constant (pKb)

3.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.46

8016-9481 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9481 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9481?
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What is the minimum amount of 8016-9481 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9481
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9481
  • 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 8016-9481 available by request