8012-3102 Screening compound: 2-{[5-(adamantan-1-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide

8012-3102 Screening compound: 2-{[5-(adamantan-1-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide
8012-3102 Screening compound: 2-{[5-(adamantan-1-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-3102
2-{[5-(adamantan-1-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide

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

8012-3102

Molecular Formula

C27H30N4OS (C27 H30 N4 OS)

Compound Name

2-{[5-(adamantan-1-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzylacetamide

IUPAC name

2-{[5-(adamantan-1-yl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}-N-benzylacetamide

SMILES

O=C(CSc1nnc(C2(CC(C3)C4)CC4CC3C2)n1-c1ccccc1)NCc1ccccc1

InChI

InChI=1S/C27H30N4OS/c32-24(28-17-19-7-3-1-4-8-19)18-33-26-30-29-25(31(26)23-9-5-2-6-10-23)27-14-20-11-21(15-27)13-22(12-20)16-27/h1-10,20-22H,11-18H2,(H,28,32)

InChI Key

PZTODBIRXDLBRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03164646

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.777

Distribution Coefficient, logD

5.777

Water Solubility, LogSw

-5.88

Polar Surface Area

49.217

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

8012-3102 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8012-3102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-3102?
Check Price and Availability of 8012-3102, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8012-3102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-3102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-3102
  • 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 8012-3102 available by request