D441-0039 Screening compound: 6-(3-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

D441-0039 Screening compound: 6-(3-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
D441-0039 Screening compound: 6-(3-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine alternative view

Chemical Structure Depiction of ChemDiv screening compound D441-0039
6-(3-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

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

D441-0039

Molecular Formula

C20H28N8OS (C20 H28 N8 OS)

Compound Name

6-(3-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

IUPAC name

6-(3-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1H-124-triazol-1-yl)-N2N4-bis(propan-2-yl)-135-triazine-24-diamine

SMILES

CC(C)Nc1nc(-n(cn2)nc2SCCOc2c(C)cccc2)nc(NC(C)C)n1

InChI

InChI=1S/C20H28N8OS/c1-13(2)22-17-24-18(23-14(3)4)26-19(25-17)28-12-21-20(27-28)30-11-10-29-16-9-7-6-8-15(16)5/h6-9,12-14H,10-11H2,1-5H3,(H2,22,23,24,25,26)

InChI Key

XBZFYHCIHYKNBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27586318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.988

Distribution Coefficient, logD

4.988

Water Solubility, LogSw

-4.73

Polar Surface Area

80.155

Acid Dissociation Constant (pKa)

15.47

Base Dissociation Constant (pKb)

3.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

References: we are preparing a list of scientific research reports with D441-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D441-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D441-0039
  • 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 D441-0039 available by request