D112-0001 Screening compound: 5-[(2-chlorophenyl)methyl]-3-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

D112-0001 Screening compound: 5-[(2-chlorophenyl)methyl]-3-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
D112-0001 Screening compound: 5-[(2-chlorophenyl)methyl]-3-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound D112-0001
5-[(2-chlorophenyl)methyl]-3-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)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

D112-0001

Molecular Formula

C19H14ClN9O (C19 H14 ClN9 O)

Compound Name

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

IUPAC name

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

SMILES

Oc1c2nnn(Cn3nnc(-c4ccccc4)n3)c2nc(Cc(cccc2)c2Cl)n1

InChI

InChI=1S/C19H14ClN9O/c20-14-9-5-4-8-13(14)10-15-21-18-16(19(30)22-15)23-26-28(18)11-29-25-17(24-27-29)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22,30)

InChI Key

FSIJBHARXWANCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.83

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

3.116

Distribution Coefficient, logD

1.321

Water Solubility, LogSw

-3.22

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

D112-0001 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D112-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D112-0001?
Check Price and Availability of D112-0001, 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 D112-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D112-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D112-0001
  • 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 D112-0001 available by request