8013-3585 Screening compound: 1-(3-chloro-1-adamantyl)-5-methyl-3-nitro-1H-1,2,4-triazole

8013-3585 Screening compound: 1-(3-chloro-1-adamantyl)-5-methyl-3-nitro-1H-1,2,4-triazole
8013-3585 Screening compound: 1-(3-chloro-1-adamantyl)-5-methyl-3-nitro-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3585
1-(3-chloro-1-adamantyl)-5-methyl-3-nitro-1H-1,2,4-triazole

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

8013-3585

Molecular Formula

C13H17ClN4O2 (C13 H17 ClN4 O2)

Compound Name

1-(3-chloro-1-adamantyl)-5-methyl-3-nitro-1H-1,2,4-triazole

IUPAC name

1-(3-chloroadamantan-1-yl)-5-methyl-3-nitro-1H-124-triazole

SMILES

Cc1nc([N+]([O-])=O)nn1C(CC(C1)C2)(CC1C1)CC12Cl

InChI

InChI=1S/C13H17ClN4O2/c1-8-15-11(18(19)20)16-17(8)13-5-9-2-10(6-13)4-12(14,3-9)7-13/h9-10H,2-7H2,1H3

InChI Key

QBHAJUNYMWMAEH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.76

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.002

Distribution Coefficient, logD

3.002

Water Solubility, LogSw

-3.44

Polar Surface Area

56.938

Acid Dissociation Constant (pKa)

25.02

Base Dissociation Constant (pKb)

-1.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

84.61

8013-3585 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-3585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3585?
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What is the minimum amount of 8013-3585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3585
  • 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 8013-3585 available by request