C680-0797 Screening compound: 7-chloro-N-[(thiophen-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

C680-0797 Screening compound: 7-chloro-N-[(thiophen-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
C680-0797 Screening compound: 7-chloro-N-[(thiophen-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound C680-0797
7-chloro-N-[(thiophen-2-yl)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

C680-0797

Molecular Formula

C21H13ClF3N5S (C21 H13 ClF3 N5 S)

Compound Name

7-chloro-N-[(thiophen-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

IUPAC name

7-chloro-N-[(thiophen-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-[123]triazolo[15-a]quinazolin-5-amine

SMILES

FC(c1cccc(-c(nnn2c(cc3)c4cc3Cl)c2nc4NCc2cccs2)c1)(F)F

InChI

InChI=1S/C21H13ClF3N5S/c22-14-6-7-17-16(10-14)19(26-11-15-5-2-8-31-15)27-20-18(28-29-30(17)20)12-3-1-4-13(9-12)21(23,24)25/h1-10H,11H2,(H,26,27)

InChI Key

CXLDFAFEDYORRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.88

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.079

Distribution Coefficient, logD

6.079

Water Solubility, LogSw

-6.66

Polar Surface Area

44.088

Acid Dissociation Constant (pKa)

18.58

Base Dissociation Constant (pKb)

4.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

C680-0797 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C680-0797 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C680-0797?
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What is the minimum amount of C680-0797 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C680-0797
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C680-0797
  • 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 C680-0797 available by request