Y205-5179 Screening compound: 4-allyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole

Y205-5179 Screening compound: 4-allyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole
Y205-5179 Screening compound: 4-allyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound Y205-5179
4-allyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole

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

Y205-5179

Molecular Formula

C18H20N6O2S2 (C18 H20 N6 O2 S2)

Compound Name

4-allyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole

IUPAC name

3-(6-methyl-4567-tetrahydro-1-benzothiophen-3-yl)-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-124-triazole

SMILES

CC(CC1)Cc2c1c(-c(n1CC=C)nnc1SCn1ncc([N+]([O-])=O)c1)cs2

InChI

InChI=1S/C18H20N6O2S2/c1-3-6-23-17(15-10-27-16-7-12(2)4-5-14(15)16)20-21-18(23)28-11-22-9-13(8-19-22)24(25)26/h3,8-10,12H,1,4-7,11H2,2H3/t12-/m1/s1

InChI Key

FLPPGTYNSPRLJI-GFCCVEGCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.098

Distribution Coefficient, logD

4.098

Water Solubility, LogSw

-4.23

Polar Surface Area

71.445

Acid Dissociation Constant (pKa)

21.77

Base Dissociation Constant (pKb)

3.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.89

References: we are preparing a list of scientific research reports with Y205-5179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y205-5179?
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What is the minimum amount of Y205-5179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y205-5179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y205-5179
  • 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 Y205-5179 available by request