8016-3978 Screening compound: 2-[(1-bicyclo[2.2.1]hept-2-yl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-N~1~-(2-methyl-5-nitrophenyl)acetamide

8016-3978 Screening compound: 2-[(1-bicyclo[2.2.1]hept-2-yl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-N~1~-(2-methyl-5-nitrophenyl)acetamide
8016-3978 Screening compound: 2-[(1-bicyclo[2.2.1]hept-2-yl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-N~1~-(2-methyl-5-nitrophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3978
2-[(1-bicyclo[2.2.1]hept-2-yl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-N~1~-(2-methyl-5-nitrophenyl)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

8016-3978

Molecular Formula

C17H20N6O3S (C17 H20 N6 O3 S)

Compound Name

2-[(1-bicyclo[2.2.1]hept-2-yl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-N~1~-(2-methyl-5-nitrophenyl)acetamide

IUPAC name

n/a

SMILES

Cc(ccc([N+]([O-])=O)c1)c1NC(CSc1nnnn1C1C(CC2)CC2C1)=O

InChI

InChI=1S/C17H20N6O3S/c1-10-2-5-13(23(25)26)8-14(10)18-16(24)9-27-17-19-20-21-22(17)15-7-11-3-4-12(15)6-11/h2,5,8,11-12,15H,3-4,6-7,9H2,1H3,(H,18,24)

InChI Key

HGKLHELLRARIHK-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.078

Distribution Coefficient, logD

3.076

Water Solubility, LogSw

-3.29

Polar Surface Area

95.673

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.90

References: we are preparing a list of scientific research reports with 8016-3978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3978?
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What is the minimum amount of 8016-3978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3978
  • 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 8016-3978 available by request