0831-1313 Screening compound: 3,5-dinitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

0831-1313 Screening compound: 3,5-dinitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
0831-1313 Screening compound: 3,5-dinitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0831-1313
3,5-dinitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

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

0831-1313

Molecular Formula

C12H11N5O5S (C12 H11 N5 O5 S)

Compound Name

3,5-dinitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

IUPAC name

35-dinitro-N-[5-(propan-2-yl)-134-thiadiazol-2-yl]benzamide

SMILES

CC(C)c1nnc(NC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)s1

InChI

InChI=1S/C12H11N5O5S/c1-6(2)11-14-15-12(23-11)13-10(18)7-3-8(16(19)20)5-9(4-7)17(21)22/h3-6H,1-2H3,(H,13,15,18)

InChI Key

MMGLBDQONNDFQJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00992785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.32

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.064

Distribution Coefficient, logD

0.156

Water Solubility, LogSw

-3.51

Polar Surface Area

113.638

Acid Dissociation Constant (pKa)

4.49

Base Dissociation Constant (pKb)

-1.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 0831-1313 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0831-1313?
Check Price and Availability of 0831-1313, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0831-1313 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0831-1313
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0831-1313
  • 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 0831-1313 available by request