8014-9191 Screening compound: 4-(5-{[1-(2-amino-2-oxoethyl)-3-nitro-1H-1,2,4-triazol-5-yl]sulfanyl}-1H-1,2,3,4-tetraazol-1-yl)benzamide

8014-9191 Screening compound: 4-(5-{[1-(2-amino-2-oxoethyl)-3-nitro-1H-1,2,4-triazol-5-yl]sulfanyl}-1H-1,2,3,4-tetraazol-1-yl)benzamide
8014-9191 Screening compound: 4-(5-{[1-(2-amino-2-oxoethyl)-3-nitro-1H-1,2,4-triazol-5-yl]sulfanyl}-1H-1,2,3,4-tetraazol-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9191
4-(5-{[1-(2-amino-2-oxoethyl)-3-nitro-1H-1,2,4-triazol-5-yl]sulfanyl}-1H-1,2,3,4-tetraazol-1-yl)benzamide

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

8014-9191

Molecular Formula

C12H10N10O4S (C12 H10 N10 O4 S)

Compound Name

4-(5-{[1-(2-amino-2-oxoethyl)-3-nitro-1H-1,2,4-triazol-5-yl]sulfanyl}-1H-1,2,3,4-tetraazol-1-yl)benzamide

IUPAC name

4-(5-{[1-(carbamoylmethyl)-3-nitro-1H-124-triazol-5-yl]sulfanyl}-1H-1234-tetrazol-1-yl)benzamide

SMILES

NC(Cn(c(Sc1nnnn1-c(cc1)ccc1C(N)=O)n1)nc1[N+]([O-])=O)=O

InChI

InChI=1S/C12H10N10O4S/c13-8(23)5-20-11(15-10(17-20)22(25)26)27-12-16-18-19-21(12)7-3-1-6(2-4-7)9(14)24/h1-4H,5H2,(H2,13,23)(H2,14,24)

InChI Key

YSTZZYKLDVFMAQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820945

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.34

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

-0.948

Distribution Coefficient, logD

-0.948

Water Solubility, LogSw

-1.75

Polar Surface Area

164.284

Acid Dissociation Constant (pKa)

13.85

Base Dissociation Constant (pKb)

1.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.33

References: we are preparing a list of scientific research reports with 8014-9191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9191?
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What is the minimum amount of 8014-9191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9191
  • 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 8014-9191 available by request