C595-0693 Screening compound: 4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

C595-0693 Screening compound: 4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
C595-0693 Screening compound: 4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C595-0693
4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

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

C595-0693

Molecular Formula

C21H25N3O3S (C21 H25 N3 O3 S)

Compound Name

4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

IUPAC name

4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-123-triazole

SMILES

CC(C)(C)c(cc1)ccc1S(c1c(C)n(-c(cc(C)cc2)c2OC)nn1)(=O)=O

InChI

InChI=1S/C21H25N3O3S/c1-14-7-12-19(27-6)18(13-14)24-15(2)20(22-23-24)28(25,26)17-10-8-16(9-11-17)21(3,4)5/h7-13H,1-6H3

InChI Key

XQAAHNAFJONDOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08141389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.934

Distribution Coefficient, logD

4.934

Water Solubility, LogSw

-4.74

Polar Surface Area

63.687

Acid Dissociation Constant (pKa)

21.58

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C595-0693 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Nervous system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C595-0693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C595-0693?
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What is the minimum amount of C595-0693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C595-0693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C595-0693
  • 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 C595-0693 available by request