8016-4180 Screening compound: N~1~-(2,4-dimethyl-6-nitrophenyl)-2-{[4-methyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

8016-4180 Screening compound: N~1~-(2,4-dimethyl-6-nitrophenyl)-2-{[4-methyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
8016-4180 Screening compound: N~1~-(2,4-dimethyl-6-nitrophenyl)-2-{[4-methyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4180
N~1~-(2,4-dimethyl-6-nitrophenyl)-2-{[4-methyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

8016-4180

Molecular Formula

C18H18N6O3S (C18 H18 N6 O3 S)

Compound Name

N~1~-(2,4-dimethyl-6-nitrophenyl)-2-{[4-methyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

n/a

SMILES

Cc(cc1C)cc([N+]([O-])=O)c1NC(CSc1nnc(-c2ccncc2)n1C)=O

InChI

InChI=1S/C18H18N6O3S/c1-11-8-12(2)16(14(9-11)24(26)27)20-15(25)10-28-18-22-21-17(23(18)3)13-4-6-19-7-5-13/h4-9H,10H2,1-3H3,(H,20,25)

InChI Key

SSYSPNJRGMBUQR-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.188

Distribution Coefficient, logD

2.159

Water Solubility, LogSw

-2.52

Polar Surface Area

89.313

Acid Dissociation Constant (pKa)

8.59

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 8016-4180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4180?
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What is the minimum amount of 8016-4180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4180
  • 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 8016-4180 available by request