C650-0017 Screening compound: 2-(butylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C650-0017 Screening compound: 2-(butylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C650-0017 Screening compound: 2-(butylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C650-0017
2-(butylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

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

C650-0017

Molecular Formula

C19H21N5O3S (C19 H21 N5 O3 S)

Compound Name

2-(butylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

2-(butylsulfanyl)-9-(3-nitrophenyl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

CCCCSc1nn(C(c2cc([N+]([O-])=O)ccc2)C(C(CCC2)=O)=C2N2)c2n1

InChI

InChI=1S/C19H21N5O3S/c1-2-3-10-28-19-21-18-20-14-8-5-9-15(25)16(14)17(23(18)22-19)12-6-4-7-13(11-12)24(26)27/h4,6-7,11,17H,2-3,5,8-10H2,1H3,(H,20,21,22)/t17-/m0/s1

InChI Key

RCFZYPWCGUWERQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD10486727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.426

Distribution Coefficient, logD

4.320

Water Solubility, LogSw

-4.37

Polar Surface Area

82.720

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

C650-0017 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C650-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C650-0017?
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What is the minimum amount of C650-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C650-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C650-0017
  • 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 C650-0017 available by request