S894-0034 Screening compound: N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

S894-0034 Screening compound: N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
S894-0034 Screening compound: N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S894-0034
N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

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

S894-0034

Molecular Formula

C14H18N4O3 (C14 H18 N4 O3)

Compound Name

N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

IUPAC name

N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-5-carboxamide

SMILES

Cc1ccc(CNC(C(CCCCC2=NN3)N2C3=O)=O)o1

InChI

InChI=1S/C14H18N4O3/c1-9-6-7-10(21-9)8-15-13(19)11-4-2-3-5-12-16-17-14(20)18(11)12/h6-7,11H,2-5,8H2,1H3,(H,15,19)(H,17,20)/t11-/m0/s1

InChI Key

ILCKWAVMDKNDHG-NSHDSACASA-N

MDL Number (MFCD)

MFCD32228613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.446

Distribution Coefficient, logD

1.445

Water Solubility, LogSw

-1.89

Polar Surface Area

73.498

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S894-0034 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S894-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S894-0034?
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What is the minimum amount of S894-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S894-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S894-0034
  • 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 S894-0034 available by request