D112-0016 Screening compound: 3-{[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-5-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

D112-0016 Screening compound: 3-{[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-5-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
D112-0016 Screening compound: 3-{[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-5-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound D112-0016
3-{[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-5-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

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

D112-0016

Molecular Formula

C19H13ClFN9O (C19 H13 ClFN9 O)

Compound Name

3-{[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-5-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

IUPAC name

3-{[5-(4-chlorophenyl)-2H-1234-tetrazol-2-yl]methyl}-5-[(4-fluorophenyl)methyl]-3H-[123]triazolo[45-d]pyrimidin-7-ol

SMILES

Oc1c2nnn(Cn3nnc(-c(cc4)ccc4Cl)n3)c2nc(Cc(cc2)ccc2F)n1

InChI

InChI=1S/C19H13ClFN9O/c20-13-5-3-12(4-6-13)17-25-28-30(26-17)10-29-18-16(24-27-29)19(31)23-15(22-18)9-11-1-7-14(21)8-2-11/h1-8H,9-10H2,(H,22,23,31)

InChI Key

ZFKFINKMBKAKHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811870

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.82

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.097

Distribution Coefficient, logD

1.302

Water Solubility, LogSw

-3.38

Polar Surface Area

103.341

Acid Dissociation Constant (pKa)

5.61

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

D112-0016 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D112-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D112-0016?
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What is the minimum amount of D112-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D112-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D112-0016
  • 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 D112-0016 available by request