8017-1011 Screening compound: (1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-2H-1,2,3,4-tetraazol-2-yl]methyl}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

8017-1011 Screening compound: (1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-2H-1,2,3,4-tetraazol-2-yl]methyl}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
8017-1011 Screening compound: (1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-2H-1,2,3,4-tetraazol-2-yl]methyl}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1011
(1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-2H-1,2,3,4-tetraazol-2-yl]methyl}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-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

8017-1011

Molecular Formula

C19H21N7O3S (C19 H21 N7 O3 S)

Compound Name

(1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-2H-1,2,3,4-tetraazol-2-yl]methyl}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

IUPAC name

(1R2R5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-2H-1234-tetrazol-2-yl]methyl}-5-sulfanylidene-45-dihydro-1H-124-triazol-1-yl)-68-dioxabicyclo[3.2.1]octan-4-one

SMILES

CCN(C(Cn1nnc(-c2ccc(C)cc2)n1)=NN1[C@@H](CC2=O)[C@@H]3O[C@H]2OC3)C1=S

InChI

InChI=1S/C19H21N7O3S/c1-3-24-16(9-25-22-17(20-23-25)12-6-4-11(2)5-7-12)21-26(19(24)30)13-8-14(27)18-28-10-15(13)29-18/h4-7,13,15,18H,3,8-10H2,1-2H3/t13-,15+,18+/m0/s1

InChI Key

XAWWFIUGBZWPBZ-JCKWVBRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.796

Distribution Coefficient, logD

1.796

Water Solubility, LogSw

-2.44

Polar Surface Area

85.803

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

47.37

References: we are preparing a list of scientific research reports with 8017-1011 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 8017-1011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1011
  • 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 8017-1011 available by request