C680-0586 Screening compound: N-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

C680-0586 Screening compound: N-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
C680-0586 Screening compound: N-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound C680-0586
N-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

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

C680-0586

Molecular Formula

C24H18F3N5O (C24 H18 F3 N5 O)

Compound Name

N-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

IUPAC name

N-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[123]triazolo[15-a]quinazolin-5-amine

SMILES

COc1c(CNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3c2cccc3)cccc1

InChI

InChI=1S/C24H18F3N5O/c1-33-20-12-5-2-7-16(20)14-28-22-18-10-3-4-11-19(18)32-23(29-22)21(30-31-32)15-8-6-9-17(13-15)24(25,26)27/h2-13H,14H2,1H3,(H,28,29)

InChI Key

SEHVOVSJACGYMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06403395

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.619

Distribution Coefficient, logD

5.619

Water Solubility, LogSw

-6.09

Polar Surface Area

50.700

Acid Dissociation Constant (pKa)

18.68

Base Dissociation Constant (pKb)

3.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C680-0586 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 C680-0586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C680-0586?
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What is the minimum amount of C680-0586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C680-0586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C680-0586
  • 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 C680-0586 available by request