3335-0696 Screening compound: (2E)-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

3335-0696 Screening compound: (2E)-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
3335-0696 Screening compound: (2E)-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3335-0696
(2E)-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

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

3335-0696

Molecular Formula

C19H22N4O3 (C19 H22 N4 O3)

Compound Name

(2E)-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

IUPAC name

(2E)-2-{5H6H7H8H9H-[124]triazolo[43-a]azepin-3-yl}-3-(345-trimethoxyphenyl)prop-2-enenitrile

SMILES

COc1cc(/C=C(/c2nnc3n2CCCCC3)\C#N)cc(OC)c1OC

InChI

InChI=1S/C19H22N4O3/c1-24-15-10-13(11-16(25-2)18(15)26-3)9-14(12-20)19-22-21-17-7-5-4-6-8-23(17)19/h9-11H,4-8H2,1-3H3

InChI Key

SIXIUVQONTZBPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02251859

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

354.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.455

Distribution Coefficient, logD

2.455

Water Solubility, LogSw

-2.60

Polar Surface Area

65.297

Acid Dissociation Constant (pKa)

19.17

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

3335-0696 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3335-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3335-0696?
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What is the minimum amount of 3335-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3335-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3335-0696
  • 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 3335-0696 available by request