C595-0701F Screening compound: 4-(tert-butyl)phenyl [1-(5-chloro-2-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl] sulfone

C595-0701F Screening compound: 4-(tert-butyl)phenyl [1-(5-chloro-2-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl] sulfone
C595-0701F Screening compound: 4-(tert-butyl)phenyl [1-(5-chloro-2-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl] sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound C595-0701F
4-(tert-butyl)phenyl [1-(5-chloro-2-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl] sulfone

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

C595-0701F

Molecular Formula

C20H22ClN3O3S (C20 H22 ClN3 O3 S)

Compound Name

4-(tert-butyl)phenyl [1-(5-chloro-2-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl] sulfone

IUPAC name

4-(4-tert-butylbenzenesulfonyl)-1-(5-chloro-2-methoxyphenyl)-5-methyl-1H-123-triazole

SMILES

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

InChI

InChI=1S/C20H22ClN3O3S/c1-13-19(22-23-24(13)17-12-15(21)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12H,1-5H3

InChI Key

XTWBDQYZPFVIHX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14774308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.93

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

5.059

Distribution Coefficient, logD

5.059

Water Solubility, LogSw

-5.33

Polar Surface Area

63.687

Acid Dissociation Constant (pKa)

21.19

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C595-0701F in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C595-0701F chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C595-0701F?
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What is the minimum amount of C595-0701F you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C595-0701F
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C595-0701F
  • 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 C595-0701F available by request