C163-0478 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide

C163-0478 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
C163-0478 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C163-0478
N-(2H-1,3-benzodioxol-5-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide

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

C163-0478

Molecular Formula

C13H13N5O5 (C13 H13 N5 O5)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-4-(3-nitro-1H-124-triazol-1-yl)butanamide

SMILES

[O-][N+](c1nn(CCCC(Nc(cc2)cc3c2OCO3)=O)cn1)=O

InChI

InChI=1S/C13H13N5O5/c19-12(2-1-5-17-7-14-13(16-17)18(20)21)15-9-3-4-10-11(6-9)23-8-22-10/h3-4,6-7H,1-2,5,8H2,(H,15,19)

InChI Key

OVYYJCMAFTXXCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05029322

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.28

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.509

Distribution Coefficient, logD

0.509

Water Solubility, LogSw

-2.19

Polar Surface Area

96.878

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

C163-0478 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 C163-0478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C163-0478?
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What is the minimum amount of C163-0478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C163-0478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C163-0478
  • 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 C163-0478 available by request