3601-0205 Screening compound: 2-methoxy-4-[(E)-[(4H-1,2,4-triazol-4-yl)imino]methyl]phenyl N,N-dimethylcarbamate

3601-0205 Screening compound: 2-methoxy-4-[(E)-[(4H-1,2,4-triazol-4-yl)imino]methyl]phenyl N,N-dimethylcarbamate
3601-0205 Screening compound: 2-methoxy-4-[(E)-[(4H-1,2,4-triazol-4-yl)imino]methyl]phenyl N,N-dimethylcarbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3601-0205
2-methoxy-4-[(E)-[(4H-1,2,4-triazol-4-yl)imino]methyl]phenyl N,N-dimethylcarbamate

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

3601-0205

Molecular Formula

C13H15N5O3 (C13 H15 N5 O3)

Compound Name

2-methoxy-4-[(E)-[(4H-1,2,4-triazol-4-yl)imino]methyl]phenyl N,N-dimethylcarbamate

IUPAC name

2-methoxy-4-[(E)-[(4H-124-triazol-4-yl)imino]methyl]phenyl NN-dimethylcarbamate

SMILES

CN(C)C(Oc(ccc(/C=N/n1cnnc1)c1)c1OC)=O

InChI

InChI=1S/C13H15N5O3/c1-17(2)13(19)21-11-5-4-10(6-12(11)20-3)7-16-18-8-14-15-9-18/h4-9H,1-3H3

InChI Key

UTGFXEATIZSYBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03826591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.128

Distribution Coefficient, logD

0.121

Water Solubility, LogSw

-1.72

Polar Surface Area

63.872

Acid Dissociation Constant (pKa)

32.91

Base Dissociation Constant (pKb)

5.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

3601-0205 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3601-0205 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3601-0205?
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What is the minimum amount of 3601-0205 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3601-0205
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3601-0205
  • 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 3601-0205 available by request