F131-0041 Screening compound: 1-{3-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)-7-propanoyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl}propan-1-one

F131-0041 Screening compound: 1-{3-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)-7-propanoyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl}propan-1-one
F131-0041 Screening compound: 1-{3-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)-7-propanoyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F131-0041
1-{3-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)-7-propanoyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl}propan-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

F131-0041

Molecular Formula

C24H23N5O5S (C24 H23 N5 O5 S)

Compound Name

1-{3-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)-7-propanoyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl}propan-1-one

IUPAC name

1-{3-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)-7-propanoyl-5H-[124]triazolo[34-b][134]thiadiazin-5-yl}propan-1-one

SMILES

CCC(C(S1)=C(c(cc2)ccc2[N+]([O-])=O)N(C(CC)=O)n2c1nnc2Cc(cc1)ccc1OC)=O

InChI

InChI=1S/C24H23N5O5S/c1-4-19(30)23-22(16-8-10-17(11-9-16)29(32)33)28(21(31)5-2)27-20(25-26-24(27)35-23)14-15-6-12-18(34-3)13-7-15/h6-13H,4-5,14H2,1-3H3

InChI Key

RGKDHLHGNVLZED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06747924

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.54

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.943

Distribution Coefficient, logD

3.943

Water Solubility, LogSw

-4.16

Polar Surface Area

93.741

Acid Dissociation Constant (pKa)

19.20

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

F131-0041 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 F131-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F131-0041?
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What is the minimum amount of F131-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F131-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F131-0041
  • 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 F131-0041 available by request