D664-0081 Screening compound: 5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

D664-0081 Screening compound: 5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
D664-0081 Screening compound: 5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D664-0081
5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-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

D664-0081

Molecular Formula

C19H20N6O2S (C19 H20 N6 O2 S)

Compound Name

5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

IUPAC name

5-({[3-(2-methoxyphenyl)-5-sulfanyl-4H-124-triazol-4-yl]amino}methyl)-13-dimethyl-23-dihydro-1H-13-benzodiazol-2-one

SMILES

CN(c(ccc(CNn1c(S)nnc1-c(cccc1)c1OC)c1)c1N1C)C1=O

InChI

InChI=1S/C19H20N6O2S/c1-23-14-9-8-12(10-15(14)24(2)19(23)26)11-20-25-17(21-22-18(25)28)13-6-4-5-7-16(13)27-3/h4-10,20H,11H2,1-3H3,(H,22,28)

InChI Key

HQKDFQPAWDFSJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07173289

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.954

Distribution Coefficient, logD

0.346

Water Solubility, LogSw

-2.82

Polar Surface Area

62.505

Acid Dissociation Constant (pKa)

5.80

Base Dissociation Constant (pKb)

1.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

D664-0081 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Carbonic Anhydrase II Library (4939 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with D664-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D664-0081?
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What is the minimum amount of D664-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D664-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D664-0081
  • 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 D664-0081 available by request