8018-3769 Screening compound: 2-[(5-{[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-cyclopropylacetamide

8018-3769 Screening compound: 2-[(5-{[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-cyclopropylacetamide
8018-3769 Screening compound: 2-[(5-{[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-cyclopropylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-3769
2-[(5-{[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-cyclopropylacetamide

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

8018-3769

Molecular Formula

C22H23N7O2S (C22 H23 N7 O2 S)

Compound Name

2-[(5-{[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-cyclopropylacetamide

IUPAC name

2-[(5-{[2-(2H-123-benzotriazol-2-yl)-4-methylphenoxy]methyl}-4-methyl-4H-124-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

SMILES

Cc(cc1)cc(-n2nc(cccc3)c3n2)c1OCc(n1C)nnc1SCC(NC1CC1)=O

InChI

InChI=1S/C22H23N7O2S/c1-14-7-10-19(18(11-14)29-26-16-5-3-4-6-17(16)27-29)31-12-20-24-25-22(28(20)2)32-13-21(30)23-15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,23,30)

InChI Key

IUYPFCPBWQELJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07658305

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.921

Distribution Coefficient, logD

2.921

Water Solubility, LogSw

-3.35

Polar Surface Area

81.874

Acid Dissociation Constant (pKa)

13.93

Base Dissociation Constant (pKb)

1.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

8018-3769 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-3769 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-3769?
Check Price and Availability of 8018-3769, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8018-3769 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-3769
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-3769
  • 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 8018-3769 available by request