V029-3853 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

V029-3853 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
V029-3853 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-3853
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-3-yl)-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

V029-3853

Molecular Formula

C29H22FN5O3S (C29 H22 FN5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(c1c(CSc2nnc(-c3cnccc3)n2-c(cc2)ccc2F)cccc1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C29H22FN5O3S/c30-22-8-10-23(11-9-22)35-27(20-5-3-13-31-16-20)33-34-29(35)39-17-21-4-1-2-6-24(21)28(36)32-15-19-7-12-25-26(14-19)38-18-37-25/h1-14,16H,15,17-18H2,(H,32,36)

InChI Key

GEXFEWLTNIGJCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633078

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

539.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.877

Distribution Coefficient, logD

4.873

Water Solubility, LogSw

-4.67

Polar Surface Area

75.759

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

References: we are preparing a list of scientific research reports with V029-3853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-3853?
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What is the minimum amount of V029-3853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-3853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-3853
  • 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 V029-3853 available by request