3613-0036 Screening compound: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-nitrophenyl)acetamide

3613-0036 Screening compound: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-nitrophenyl)acetamide
3613-0036 Screening compound: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-nitrophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3613-0036
2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-nitrophenyl)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

3613-0036

Molecular Formula

C17H16N6O3S (C17 H16 N6 O3 S)

Compound Name

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

IUPAC name

2-{[5-(4-aminophenyl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-N-(3-nitrophenyl)acetamide

SMILES

Cn1c(SCC(Nc2cc([N+]([O-])=O)ccc2)=O)nnc1-c(cc1)ccc1N

InChI

InChI=1S/C17H16N6O3S/c1-22-16(11-5-7-12(18)8-6-11)20-21-17(22)27-10-15(24)19-13-3-2-4-14(9-13)23(25)26/h2-9H,10,18H2,1H3,(H,19,24)

InChI Key

BUIZYWUZRRANGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02327280

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.190

Distribution Coefficient, logD

2.189

Water Solubility, LogSw

-2.89

Polar Surface Area

102.388

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

3.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

3613-0036 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 3613-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3613-0036?
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What is the minimum amount of 3613-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3613-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3613-0036
  • 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 3613-0036 available by request