C680-0813 Screening compound: N-butyl-7-chloro-N-ethyl-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

C680-0813 Screening compound: N-butyl-7-chloro-N-ethyl-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
C680-0813 Screening compound: N-butyl-7-chloro-N-ethyl-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound C680-0813
N-butyl-7-chloro-N-ethyl-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

C680-0813

Molecular Formula

C22H21ClF3N5 (C22 H21 ClF3 N5)

Compound Name

N-butyl-7-chloro-N-ethyl-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

IUPAC name

N-butyl-7-chloro-N-ethyl-3-[3-(trifluoromethyl)phenyl]-[123]triazolo[15-a]quinazolin-5-amine

SMILES

CCCCN(CC)c1nc2c(-c3cc(C(F)(F)F)ccc3)nnn2c(cc2)c1cc2Cl

InChI

InChI=1S/C22H21ClF3N5/c1-3-5-11-30(4-2)20-17-13-16(23)9-10-18(17)31-21(27-20)19(28-29-31)14-7-6-8-15(12-14)22(24,25)26/h6-10,12-13H,3-5,11H2,1-2H3

InChI Key

AWENSZKXLXUTAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782309

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.89

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.916

Distribution Coefficient, logD

6.915

Water Solubility, LogSw

-6.73

Polar Surface Area

35.118

Acid Dissociation Constant (pKa)

21.95

Base Dissociation Constant (pKb)

4.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

C680-0813 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 C680-0813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C680-0813?
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What is the minimum amount of C680-0813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C680-0813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C680-0813
  • 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 C680-0813 available by request