C445-0126 Screening compound: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

C445-0126 Screening compound: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
C445-0126 Screening compound: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0126
5-{[(4-tert-butylphenyl)methyl]sulfanyl}-8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

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

C445-0126

Molecular Formula

C28H27N5O4S (C28 H27 N5 O4 S)

Compound Name

5-{[(4-tert-butylphenyl)methyl]sulfanyl}-8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

IUPAC name

5-{[(4-tert-butylphenyl)methyl]sulfanyl}-89-dimethoxy-2-(4-nitrophenyl)-[124]triazolo[15-c]quinazoline

SMILES

CC(C)(C)c1ccc(CSc2nc(cc(c(OC)c3)OC)c3c3nc(-c(cc4)ccc4[N+]([O-])=O)nn23)cc1

InChI

InChI=1S/C28H27N5O4S/c1-28(2,3)19-10-6-17(7-11-19)16-38-27-29-22-15-24(37-5)23(36-4)14-21(22)26-30-25(31-32(26)27)18-8-12-20(13-9-18)33(34)35/h6-15H,16H2,1-5H3

InChI Key

ZADFNTQYVHGMBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758417

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.869

Distribution Coefficient, logD

6.852

Water Solubility, LogSw

-5.82

Polar Surface Area

78.439

Acid Dissociation Constant (pKa)

23.33

Base Dissociation Constant (pKb)

6.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with C445-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0126?
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What is the minimum amount of C445-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0126
  • 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 C445-0126 available by request