C337-0075 Screening compound: 4,5-diethyl 1-{[(4-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4,5-dicarboxylate

C337-0075 Screening compound: 4,5-diethyl 1-{[(4-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4,5-dicarboxylate
C337-0075 Screening compound: 4,5-diethyl 1-{[(4-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C337-0075
4,5-diethyl 1-{[(4-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4,5-dicarboxylate

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

C337-0075

Molecular Formula

C17H20N4O5 (C17 H20 N4 O5)

Compound Name

4,5-diethyl 1-{[(4-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4,5-dicarboxylate

IUPAC name

45-diethyl 1-{[(4-methylphenyl)carbamoyl]methyl}-1H-123-triazole-45-dicarboxylate

SMILES

CCOC(c1c(C(OCC)=O)nnn1CC(Nc1ccc(C)cc1)=O)=O

InChI

InChI=1S/C17H20N4O5/c1-4-25-16(23)14-15(17(24)26-5-2)21(20-19-14)10-13(22)18-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,18,22)

InChI Key

JLMLZZCPLJFKRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04045581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.37

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.011

Distribution Coefficient, logD

2.011

Water Solubility, LogSw

-2.53

Polar Surface Area

90.631

Acid Dissociation Constant (pKa)

12.79

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

C337-0075 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C337-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C337-0075?
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What is the minimum amount of C337-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C337-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C337-0075
  • 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 C337-0075 available by request