8012-5047 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

8012-5047 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
8012-5047 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5047
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

8012-5047

Molecular Formula

C19H15ClF3N5OS (C19 H15 ClF3 N5 OS)

Compound Name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

C=CCn1c(SCC(Nc(cc(C(F)(F)F)cc2)c2Cl)=O)nnc1-c1cnccc1

InChI

InChI=1S/C19H15ClF3N5OS/c1-2-8-28-17(12-4-3-7-24-10-12)26-27-18(28)30-11-16(29)25-15-9-13(19(21,22)23)5-6-14(15)20/h2-7,9-10H,1,8,11H2,(H,25,29)

InChI Key

NYRDAIFGWDDZKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036231

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.88

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.786

Distribution Coefficient, logD

3.740

Water Solubility, LogSw

-4.30

Polar Surface Area

56.189

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

5.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

References: we are preparing a list of scientific research reports with 8012-5047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5047?
Check Price and Availability of 8012-5047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8012-5047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5047
  • 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 8012-5047 available by request