V029-9953 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

V029-9953 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
V029-9953 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-9953
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

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

V029-9953

Molecular Formula

C26H23N5O5S (C26 H23 N5 O5 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-({[4-ethyl-5-(4-nitrophenyl)-4H-124-triazol-3-yl]sulfanyl}methyl)benzamide

SMILES

CCn1c(SCc(cccc2)c2C(NCc(cc2)cc3c2OCO3)=O)nnc1-c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C26H23N5O5S/c1-2-30-24(18-8-10-20(11-9-18)31(33)34)28-29-26(30)37-15-19-5-3-4-6-21(19)25(32)27-14-17-7-12-22-23(13-17)36-16-35-22/h3-13H,2,14-16H2,1H3,(H,27,32)

InChI Key

RASOADPEHQKTTH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633672

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

517.57

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.296

Distribution Coefficient, logD

5.296

Water Solubility, LogSw

-5.24

Polar Surface Area

98.876

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with V029-9953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-9953?
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What is the minimum amount of V029-9953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-9953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-9953
  • 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 V029-9953 available by request