8017-6336 Screening compound: 2-[(4-allyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(6-cyano-1,3-benzodioxol-5-yl)acetamide

8017-6336 Screening compound: 2-[(4-allyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(6-cyano-1,3-benzodioxol-5-yl)acetamide
8017-6336 Screening compound: 2-[(4-allyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(6-cyano-1,3-benzodioxol-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6336
2-[(4-allyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(6-cyano-1,3-benzodioxol-5-yl)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

8017-6336

Molecular Formula

C15H13N5O3S (C15 H13 N5 O3 S)

Compound Name

2-[(4-allyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-(6-cyano-1,3-benzodioxol-5-yl)acetamide

IUPAC name

N-(6-cyano-2H-13-benzodioxol-5-yl)-2-{[4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

C=CCn1c(SCC(Nc(cc2OCOc2c2)c2C#N)=O)nnc1

InChI

InChI=1S/C15H13N5O3S/c1-2-3-20-8-17-19-15(20)24-7-14(21)18-11-5-13-12(22-9-23-13)4-10(11)6-16/h2,4-5,8H,1,3,7,9H2,(H,18,21)

InChI Key

JXMRIATVLVSJIL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.134

Distribution Coefficient, logD

1.115

Water Solubility, LogSw

-2.34

Polar Surface Area

81.778

Acid Dissociation Constant (pKa)

8.76

Base Dissociation Constant (pKb)

0.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 8017-6336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6336?
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What is the minimum amount of 8017-6336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6336
  • 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 8017-6336 available by request