8013-6692 Screening compound: 2-[(dibenzylamino)methyl]-4-(4-methoxyphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

8013-6692 Screening compound: 2-[(dibenzylamino)methyl]-4-(4-methoxyphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
8013-6692 Screening compound: 2-[(dibenzylamino)methyl]-4-(4-methoxyphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6692
2-[(dibenzylamino)methyl]-4-(4-methoxyphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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

8013-6692

Molecular Formula

C31H30N4OS (C31 H30 N4 OS)

Compound Name

2-[(dibenzylamino)methyl]-4-(4-methoxyphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

IUPAC name

1-[(dibenzylamino)methyl]-4-(4-methoxyphenyl)-3-(4-methylphenyl)-45-dihydro-1H-124-triazole-5-thione

SMILES

Cc(cc1)ccc1C(N1c(cc2)ccc2OC)=NN(CN(Cc2ccccc2)Cc2ccccc2)C1=S

InChI

InChI=1S/C31H30N4OS/c1-24-13-15-27(16-14-24)30-32-34(31(37)35(30)28-17-19-29(36-2)20-18-28)23-33(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-20H,21-23H2,1-2H3

InChI Key

MUHYYSBYWRPQKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03175062

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.862

Distribution Coefficient, logD

6.837

Water Solubility, LogSw

-5.92

Polar Surface Area

30.904

Acid Dissociation Constant (pKa)

27.51

Base Dissociation Constant (pKb)

6.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.13

8013-6692 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 8013-6692 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-6692 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6692
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6692
  • 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 8013-6692 available by request