C592-3976 Screening compound: N-(3,5-dimethylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-3976 Screening compound: N-(3,5-dimethylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-3976 Screening compound: N-(3,5-dimethylphenyl)-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 C592-3976
N-(3,5-dimethylphenyl)-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

C592-3976

Molecular Formula

C21H27N5O2S (C21 H27 N5 O2 S)

Compound Name

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

IUPAC name

N-(35-dimethylphenyl)-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cc1cc(NC(CSc2nnc(Cc3cccn3C)n2CCOC)=O)cc(C)c1

InChI

InChI=1S/C21H27N5O2S/c1-15-10-16(2)12-17(11-15)22-20(27)14-29-21-24-23-19(26(21)8-9-28-4)13-18-6-5-7-25(18)3/h5-7,10-12H,8-9,13-14H2,1-4H3,(H,22,27)

InChI Key

AIERXASAKLHPCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04474276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.144

Distribution Coefficient, logD

3.144

Water Solubility, LogSw

-3.22

Polar Surface Area

59.585

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

References: we are preparing a list of scientific research reports with C592-3976 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3976
  • 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 C592-3976 available by request