8017-4183 Screening compound: 2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one

8017-4183 Screening compound: 2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one
8017-4183 Screening compound: 2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4183
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-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

8017-4183

Molecular Formula

C16H18N8O3S (C16 H18 N8 O3 S)

Compound Name

2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one

IUPAC name

2-{[57-bis(ethylamino)-[124]triazolo[43-a][135]triazin-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one

SMILES

CCNc(n12)nc(NCC)nc2nnc1SCC(c1cc([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C16H18N8O3S/c1-3-17-13-19-14(18-4-2)23-15(20-13)21-22-16(23)28-9-12(25)10-6-5-7-11(8-10)24(26)27/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20,21)

InChI Key

YNYKGDOMVCBUIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02660160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.752

Distribution Coefficient, logD

2.744

Water Solubility, LogSw

-3.27

Polar Surface Area

111.638

Acid Dissociation Constant (pKa)

15.12

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

References: we are preparing a list of scientific research reports with 8017-4183 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4183
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4183
  • 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 8017-4183 available by request