V004-4585 Screening compound: 3-{[5-(benzylsulfanyl)-4-(2,5-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2-fluorophenyl)urea

V004-4585 Screening compound: 3-{[5-(benzylsulfanyl)-4-(2,5-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2-fluorophenyl)urea
V004-4585 Screening compound: 3-{[5-(benzylsulfanyl)-4-(2,5-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2-fluorophenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-4585
3-{[5-(benzylsulfanyl)-4-(2,5-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2-fluorophenyl)urea

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

V004-4585

Molecular Formula

C23H18Cl2FN5OS (C23 H18 Cl2 FN5 OS)

Compound Name

3-{[5-(benzylsulfanyl)-4-(2,5-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2-fluorophenyl)urea

IUPAC name

3-{[5-(benzylsulfanyl)-4-(25-dichlorophenyl)-4H-124-triazol-3-yl]methyl}-1-(2-fluorophenyl)urea

SMILES

O=C(NCc(n1-c(cc(cc2)Cl)c2Cl)nnc1SCc1ccccc1)Nc(cccc1)c1F

InChI

InChI=1S/C23H18Cl2FN5OS/c24-16-10-11-17(25)20(12-16)31-21(13-27-22(32)28-19-9-5-4-8-18(19)26)29-30-23(31)33-14-15-6-2-1-3-7-15/h1-12H,13-14H2,(H2,27,28,32)

InChI Key

DVDVSASUSPXBTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19719016

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

502.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.923

Distribution Coefficient, logD

4.923

Water Solubility, LogSw

-5.14

Polar Surface Area

58.587

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

2.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

References: we are preparing a list of scientific research reports with V004-4585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-4585?
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What is the minimum amount of V004-4585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-4585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-4585
  • 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 V004-4585 available by request