V016-9693 Screening compound: 1-(3-cyanophenyl)-3-{[4-(2,5-dichlorophenyl)-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}urea

V016-9693 Screening compound: 1-(3-cyanophenyl)-3-{[4-(2,5-dichlorophenyl)-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}urea
V016-9693 Screening compound: 1-(3-cyanophenyl)-3-{[4-(2,5-dichlorophenyl)-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-9693
1-(3-cyanophenyl)-3-{[4-(2,5-dichlorophenyl)-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}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

V016-9693

Molecular Formula

C25H20Cl2N6OS (C25 H20 Cl2 N6 OS)

Compound Name

1-(3-cyanophenyl)-3-{[4-(2,5-dichlorophenyl)-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}urea

IUPAC name

1-(3-cyanophenyl)-3-{[4-(25-dichlorophenyl)-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-124-triazol-3-yl]methyl}urea

SMILES

Cc1cccc(CSc2nnc(CNC(Nc3cc(C#N)ccc3)=O)n2-c(cc(cc2)Cl)c2Cl)c1

InChI

InChI=1S/C25H20Cl2N6OS/c1-16-4-2-6-18(10-16)15-35-25-32-31-23(33(25)22-12-19(26)8-9-21(22)27)14-29-24(34)30-20-7-3-5-17(11-20)13-28/h2-12H,14-15H2,1H3,(H2,29,30,34)

InChI Key

HOYQYMKOVGQMAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14239084

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

523.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.927

Distribution Coefficient, logD

5.927

Water Solubility, LogSw

-6.09

Polar Surface Area

76.341

Acid Dissociation Constant (pKa)

12.06

Base Dissociation Constant (pKb)

2.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

References: we are preparing a list of scientific research reports with V016-9693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-9693?
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What is the minimum amount of V016-9693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-9693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-9693
  • 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 V016-9693 available by request