C592-3979 Screening compound: N-(4-butylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-3979 Screening compound: N-(4-butylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-3979 Screening compound: N-(4-butylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3979
N-(4-butylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}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

C592-3979

Molecular Formula

C23H31N5O2S (C23 H31 N5 O2 S)

Compound Name

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

IUPAC name

N-(4-butylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

CCCCc(cc1)ccc1NC(CSc1nnc(Cc2cccn2C)n1CCOC)=O

InChI

InChI=1S/C23H31N5O2S/c1-4-5-7-18-9-11-19(12-10-18)24-22(29)17-31-23-26-25-21(28(23)14-15-30-3)16-20-8-6-13-27(20)2/h6,8-13H,4-5,7,14-17H2,1-3H3,(H,24,29)

InChI Key

ZMZSWXXJBPWJFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04474279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.420

Distribution Coefficient, logD

4.420

Water Solubility, LogSw

-4.12

Polar Surface Area

59.585

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

References: we are preparing a list of scientific research reports with C592-3979 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3979?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3979
  • 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 C592-3979 available by request