V029-8028 Screening compound: N-[(furan-2-yl)methyl]-2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

V029-8028 Screening compound: N-[(furan-2-yl)methyl]-2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
V029-8028 Screening compound: N-[(furan-2-yl)methyl]-2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-8028
N-[(furan-2-yl)methyl]-2-({[4-(3-methylphenyl)-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

V029-8028

Molecular Formula

C28H23N5O4S (C28 H23 N5 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(-n2c(SCc(cccc3)c3C(NCc3ccco3)=O)nnc2-c(cc2)ccc2[N+]([O-])=O)c1

InChI

InChI=1S/C28H23N5O4S/c1-19-6-4-8-23(16-19)32-26(20-11-13-22(14-12-20)33(35)36)30-31-28(32)38-18-21-7-2-3-10-25(21)27(34)29-17-24-9-5-15-37-24/h2-16H,17-18H2,1H3,(H,29,34)

InChI Key

CTHDBHYEXGIUIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633443

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

525.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.560

Distribution Coefficient, logD

6.559

Water Solubility, LogSw

-5.67

Polar Surface Area

90.256

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.71

V029-8028 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 V029-8028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-8028?
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What is the minimum amount of V029-8028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-8028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-8028
  • 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 V029-8028 available by request