V030-0271 Screening compound: 3-({[4-(2-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-[(4-fluorophenyl)methyl]benzamide

V030-0271 Screening compound: 3-({[4-(2-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-[(4-fluorophenyl)methyl]benzamide
V030-0271 Screening compound: 3-({[4-(2-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-[(4-fluorophenyl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V030-0271
3-({[4-(2-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-[(4-fluorophenyl)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

V030-0271

Molecular Formula

C28H21F2N5OS (C28 H21 F2 N5 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C(c1cccc(CSc2nnc(-c3ccncc3)n2-c(cccc2)c2F)c1)NCc(cc1)ccc1F

InChI

InChI=1S/C28H21F2N5OS/c29-23-10-8-19(9-11-23)17-32-27(36)22-5-3-4-20(16-22)18-37-28-34-33-26(21-12-14-31-15-13-21)35(28)25-7-2-1-6-24(25)30/h1-16H,17-18H2,(H,32,36)

InChI Key

ZAQUENDBFCBMKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633695

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

513.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.634

Distribution Coefficient, logD

4.634

Water Solubility, LogSw

-4.60

Polar Surface Area

58.253

Acid Dissociation Constant (pKa)

10.74

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

V030-0271 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 V030-0271 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V030-0271?
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What is the minimum amount of V030-0271 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V030-0271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V030-0271
  • 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 V030-0271 available by request