S830-0090 Screening compound: 3-[(benzyloxy)methyl]-4,4-difluoro-1-(1H-1,2,4-triazole-3-carbonyl)piperidine

S830-0090 Screening compound: 3-[(benzyloxy)methyl]-4,4-difluoro-1-(1H-1,2,4-triazole-3-carbonyl)piperidine
S830-0090 Screening compound: 3-[(benzyloxy)methyl]-4,4-difluoro-1-(1H-1,2,4-triazole-3-carbonyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-0090
3-[(benzyloxy)methyl]-4,4-difluoro-1-(1H-1,2,4-triazole-3-carbonyl)piperidine

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

S830-0090

Molecular Formula

C16H18F2N4O2 (C16 H18 F2 N4 O2)

Compound Name

3-[(benzyloxy)methyl]-4,4-difluoro-1-(1H-1,2,4-triazole-3-carbonyl)piperidine

IUPAC name

3-[(benzyloxy)methyl]-44-difluoro-1-(1H-124-triazole-3-carbonyl)piperidine

SMILES

O=C(c1n[nH]cn1)N(CC1)CC(COCc2ccccc2)C1(F)F

InChI

InChI=1S/C16H18F2N4O2/c17-16(18)6-7-22(15(23)14-19-11-20-21-14)8-13(16)10-24-9-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,21)/t13-/m1/s1

InChI Key

BBEWBBNQLHISSA-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD30465733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.681

Distribution Coefficient, logD

1.593

Water Solubility, LogSw

-1.75

Polar Surface Area

60.686

Acid Dissociation Constant (pKa)

7.01

Base Dissociation Constant (pKb)

-2.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.75

S830-0090 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S830-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-0090?
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What is the minimum amount of S830-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-0090
  • 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 S830-0090 available by request