D664-0082 Screening compound: 1,3-dimethyl-5-{[(3-sulfanyl-4H-1,2,4-triazol-4-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

D664-0082 Screening compound: 1,3-dimethyl-5-{[(3-sulfanyl-4H-1,2,4-triazol-4-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
D664-0082 Screening compound: 1,3-dimethyl-5-{[(3-sulfanyl-4H-1,2,4-triazol-4-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D664-0082
1,3-dimethyl-5-{[(3-sulfanyl-4H-1,2,4-triazol-4-yl)amino]methyl}-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

D664-0082

Molecular Formula

C12H14N6OS (C12 H14 N6 OS)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C12H14N6OS/c1-16-9-4-3-8(5-10(9)17(2)12(16)19)6-14-18-7-13-15-11(18)20/h3-5,7,14H,6H2,1-2H3,(H,15,20)

InChI Key

YYCJRETWEREVOS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07173290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.270

Distribution Coefficient, logD

0.110

Water Solubility, LogSw

-1.93

Polar Surface Area

54.183

Acid Dissociation Constant (pKa)

7.75

Base Dissociation Constant (pKb)

2.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D664-0082 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D664-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D664-0082?
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What is the minimum amount of D664-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D664-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D664-0082
  • 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 D664-0082 available by request