C650-0014 Screening compound: 2-(methylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C650-0014 Screening compound: 2-(methylsulfanyl)-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C650-0014 Screening compound: 2-(methylsulfanyl)-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 C650-0014
2-(methylsulfanyl)-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

C650-0014

Molecular Formula

C16H15N5O3S (C16 H15 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CSc1nn(C(c2cc([N+]([O-])=O)ccc2)C(C(CCC2)=O)=C2N2)c2n1

InChI

InChI=1S/C16H15N5O3S/c1-25-16-18-15-17-11-6-3-7-12(22)13(11)14(20(15)19-16)9-4-2-5-10(8-9)21(23)24/h2,4-5,8,14H,3,6-7H2,1H3,(H,17,18,19)/t14-/m0/s1

InChI Key

ZZWVKJAQWWDWKH-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD06193003

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.008

Distribution Coefficient, logD

2.902

Water Solubility, LogSw

-3.55

Polar Surface Area

82.720

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

C650-0014 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 C650-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C650-0014?
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What is the minimum amount of C650-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C650-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C650-0014
  • 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 C650-0014 available by request