1453-5062 Screening compound: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-chlorophenyl)methylidene]-5-(3-nitrophenyl)-1H-1,2,3-triazole-4-carbohydrazide

1453-5062 Screening compound: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-chlorophenyl)methylidene]-5-(3-nitrophenyl)-1H-1,2,3-triazole-4-carbohydrazide
1453-5062 Screening compound: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-chlorophenyl)methylidene]-5-(3-nitrophenyl)-1H-1,2,3-triazole-4-carbohydrazide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1453-5062
1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-chlorophenyl)methylidene]-5-(3-nitrophenyl)-1H-1,2,3-triazole-4-carbohydrazide

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

1453-5062

Molecular Formula

C18H12ClN9O4 (C18 H12 ClN9 O4)

Compound Name

1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-chlorophenyl)methylidene]-5-(3-nitrophenyl)-1H-1,2,3-triazole-4-carbohydrazide

IUPAC name

1-(4-amino-125-oxadiazol-3-yl)-N'-[(E)-(4-chlorophenyl)methylidene]-5-(3-nitrophenyl)-1H-123-triazole-4-carbohydrazide

SMILES

Nc1nonc1-n1nnc(C(N/N=C/c(cc2)ccc2Cl)=O)c1-c1cc([N+]([O-])=O)ccc1

InChI

InChI=1S/C18H12ClN9O4/c19-12-6-4-10(5-7-12)9-21-23-18(29)14-15(11-2-1-3-13(8-11)28(30)31)27(26-22-14)17-16(20)24-32-25-17/h1-9H,(H2,20,24)(H,23,29)

InChI Key

NVWWLMTVXBHXQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00759743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.8

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.285

Distribution Coefficient, logD

3.284

Water Solubility, LogSw

-3.93

Polar Surface Area

150.784

Acid Dissociation Constant (pKa)

10.57

Base Dissociation Constant (pKb)

1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

1453-5062 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1453-5062 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1453-5062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1453-5062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1453-5062
  • 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 1453-5062 available by request