8013-3081 Screening compound: propan-2-yl 4-(2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

8013-3081 Screening compound: propan-2-yl 4-(2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
8013-3081 Screening compound: propan-2-yl 4-(2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3081
propan-2-yl 4-(2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

8013-3081

Molecular Formula

C21H22N4O4S (C21 H22 N4 O4 S)

Compound Name

propan-2-yl 4-(2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

propan-2-yl 4-(2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CC(C)OC(c(cc1)ccc1NC(CSc1nnc(-c2ccco2)n1CC=C)=O)=O

InChI

InChI=1S/C21H22N4O4S/c1-4-11-25-19(17-6-5-12-28-17)23-24-21(25)30-13-18(26)22-16-9-7-15(8-10-16)20(27)29-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,26)

InChI Key

KJEWCBUTPOMEKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03765939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.686

Distribution Coefficient, logD

3.686

Water Solubility, LogSw

-3.91

Polar Surface Area

76.380

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

2.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

8013-3081 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-3081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3081?
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What is the minimum amount of 8013-3081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3081
  • 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 8013-3081 available by request