C741-1124 Screening compound: 4-(3-methylbutyl)-1-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C741-1124 Screening compound: 4-(3-methylbutyl)-1-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
C741-1124 Screening compound: 4-(3-methylbutyl)-1-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C741-1124
4-(3-methylbutyl)-1-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

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

C741-1124

Molecular Formula

C28H31F3N6O2 (C28 H31 F3 N6 O2)

Compound Name

4-(3-methylbutyl)-1-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

IUPAC name

4-(3-methylbutyl)-1-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)-4H5H-[124]triazolo[43-a]quinazolin-5-one

SMILES

CC(C)CCN(c1nnc(CCC(N(CC2)CCN2c2cccc(C(F)(F)F)c2)=O)n1-c1c2cccc1)C2=O

InChI

InChI=1S/C28H31F3N6O2/c1-19(2)12-13-36-26(39)22-8-3-4-9-23(22)37-24(32-33-27(36)37)10-11-25(38)35-16-14-34(15-17-35)21-7-5-6-20(18-21)28(29,30)31/h3-9,18-19H,10-17H2,1-2H3

InChI Key

VSJSMEVJVBOCGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.905

Distribution Coefficient, logD

3.905

Water Solubility, LogSw

-4.11

Polar Surface Area

59.609

Acid Dissociation Constant (pKa)

22.71

Base Dissociation Constant (pKb)

2.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C741-1124 in Drug Discovery

Included in Screening Libraries

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 C741-1124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C741-1124?
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What is the minimum amount of C741-1124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C741-1124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C741-1124
  • 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 C741-1124 available by request