3577-0182 Screening compound: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

3577-0182 Screening compound: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
3577-0182 Screening compound: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3577-0182
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

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

3577-0182

Molecular Formula

C14H11N9O5S (C14 H11 N9 O5 S)

Compound Name

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

IUPAC name

methyl 1-(4-amino-125-oxadiazol-3-yl)-5-{[(5-nitro-1H-13-benzodiazol-2-yl)sulfanyl]methyl}-1H-123-triazole-4-carboxylate

SMILES

COC(c1c(CSc2nc(cc(cc3)[N+]([O-])=O)c3[nH]2)n(-c2nonc2N)nn1)=O

InChI

InChI=1S/C14H11N9O5S/c1-27-13(24)10-9(22(21-18-10)12-11(15)19-28-20-12)5-29-14-16-7-3-2-6(23(25)26)4-8(7)17-14/h2-4H,5H2,1H3,(H2,15,19)(H,16,17)

InChI Key

MWJQCSJWRJDWAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01461398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.36

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

1.505

Distribution Coefficient, logD

0.844

Water Solubility, LogSw

-2.53

Polar Surface Area

155.136

Acid Dissociation Constant (pKa)

6.85

Base Dissociation Constant (pKb)

3.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3577-0182 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3577-0182 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3577-0182
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3577-0182
  • 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 3577-0182 available by request