8013-2663 Screening compound: 1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-[[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]amino]carbonyl]-2,6-dimethyl-7-nitro-, inner salt

8013-2663 Screening compound: 1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-[[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]amino]carbonyl]-2,6-dimethyl-7-nitro-, inner salt
8013-2663 Screening compound: 1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-[[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]amino]carbonyl]-2,6-dimethyl-7-nitro-, inner salt alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2663
1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-[[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]amino]carbonyl]-2,6-dimethyl-7-nitro-, inner salt

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

8013-2663

Molecular Formula

C13H14N8O5S (C13 H14 N8 O5 S)

Compound Name

1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-[[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]amino]carbonyl]-2,6-dimethyl-7-nitro-, inner salt

IUPAC name

3-{[5-(2-ethoxy-2-oxoethyl)-134-thiadiazol-2-yl]carbamoyl}-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

SMILES

CCOC(Cc1nnc(NC(c2c(C)[n-]n3[n+]2nc(C)c3[N+]([O-])=O)=O)s1)=O

InChI

InChI=1S/C13H14N8O5S/c1-4-26-9(22)5-8-15-16-13(27-8)14-11(23)10-6(2)17-20-12(21(24)25)7(3)18-19(10)20/h4-5H2,1-3H3,(H-,14,16,17,18,23)

InChI Key

OOUTXOQSDNSCCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.37

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

0.842

Distribution Coefficient, logD

0.765

Water Solubility, LogSw

-1.99

Polar Surface Area

124.775

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

-0.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.46

8013-2663 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 8013-2663 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2663?
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What is the minimum amount of 8013-2663 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2663
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2663
  • 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 8013-2663 available by request