C445-0003 Screening compound: 8,9-dimethoxy-2-(4-nitrophenyl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

C445-0003 Screening compound: 8,9-dimethoxy-2-(4-nitrophenyl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
C445-0003 Screening compound: 8,9-dimethoxy-2-(4-nitrophenyl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0003
8,9-dimethoxy-2-(4-nitrophenyl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazoline-5-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

C445-0003

Molecular Formula

C17H13N5O4S (C17 H13 N5 O4 S)

Compound Name

8,9-dimethoxy-2-(4-nitrophenyl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

IUPAC name

89-dimethoxy-2-(4-nitrophenyl)-5H6H-[124]triazolo[15-c]quinazoline-5-thione

SMILES

COc(c(OC)c1)cc(-c2nc(-c(cc3)ccc3[N+]([O-])=O)nn22)c1NC2=S

InChI

InChI=1S/C17H13N5O4S/c1-25-13-7-11-12(8-14(13)26-2)18-17(27)21-16(11)19-15(20-21)9-3-5-10(6-4-9)22(23)24/h3-8H,1-2H3,(H,18,27)

InChI Key

XYTBZEJTLJHRJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758320

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.418

Distribution Coefficient, logD

3.411

Water Solubility, LogSw

-3.99

Polar Surface Area

83.789

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

C445-0003 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 C445-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0003?
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What is the minimum amount of C445-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0003
  • 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 C445-0003 available by request