D441-0002 Screening compound: N-methyl-4-{3-[(2-phenoxyethyl)sulfanyl]-1H-1,2,4-triazol-1-yl}-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine

D441-0002 Screening compound: N-methyl-4-{3-[(2-phenoxyethyl)sulfanyl]-1H-1,2,4-triazol-1-yl}-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
D441-0002 Screening compound: N-methyl-4-{3-[(2-phenoxyethyl)sulfanyl]-1H-1,2,4-triazol-1-yl}-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D441-0002
N-methyl-4-{3-[(2-phenoxyethyl)sulfanyl]-1H-1,2,4-triazol-1-yl}-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine

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

D441-0002

Molecular Formula

C18H22N8OS (C18 H22 N8 OS)

Compound Name

N-methyl-4-{3-[(2-phenoxyethyl)sulfanyl]-1H-1,2,4-triazol-1-yl}-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine

IUPAC name

N-methyl-4-{3-[(2-phenoxyethyl)sulfanyl]-1H-124-triazol-1-yl}-6-(pyrrolidin-1-yl)-135-triazin-2-amine

SMILES

CNc1nc(-n(cn2)nc2SCCOc2ccccc2)nc(N2CCCC2)n1

InChI

InChI=1S/C18H22N8OS/c1-19-15-21-16(25-9-5-6-10-25)23-17(22-15)26-13-20-18(24-26)28-12-11-27-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,19,21,22,23)

InChI Key

JDOCPPRUDFVASH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08746590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.119

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.04

Polar Surface Area

73.376

Acid Dissociation Constant (pKa)

17.61

Base Dissociation Constant (pKb)

4.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

References: we are preparing a list of scientific research reports with D441-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D441-0002?
Check Price and Availability of D441-0002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D441-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D441-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D441-0002
  • 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 D441-0002 available by request