8430-1495 Screening compound: 1-(2-chloro-5-nitrophenyl)-2-({5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one

8430-1495 Screening compound: 1-(2-chloro-5-nitrophenyl)-2-({5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
8430-1495 Screening compound: 1-(2-chloro-5-nitrophenyl)-2-({5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8430-1495
1-(2-chloro-5-nitrophenyl)-2-({5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one

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

8430-1495

Molecular Formula

C21H21ClN4O5S (C21 H21 ClN4 O5 S)

Compound Name

1-(2-chloro-5-nitrophenyl)-2-({5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one

IUPAC name

1-(2-chloro-5-nitrophenyl)-2-({5-[(34-dimethoxyphenyl)methyl]-4-ethyl-4H-124-triazol-3-yl}sulfanyl)ethan-1-one

SMILES

CCn1c(SCC(c(cc(cc2)[N+]([O-])=O)c2Cl)=O)nnc1Cc(cc1)cc(OC)c1OC

InChI

InChI=1S/C21H21ClN4O5S/c1-4-25-20(10-13-5-8-18(30-2)19(9-13)31-3)23-24-21(25)32-12-17(27)15-11-14(26(28)29)6-7-16(15)22/h5-9,11H,4,10,12H2,1-3H3

InChI Key

SROKGCNBDIEHIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.94

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.827

Distribution Coefficient, logD

3.827

Water Solubility, LogSw

-4.35

Polar Surface Area

86.831

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

2.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8430-1495 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8430-1495 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8430-1495?
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What is the minimum amount of 8430-1495 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8430-1495
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8430-1495
  • 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 8430-1495 available by request