C337-0089 Screening compound: 4,5-diethyl 1-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4,5-dicarboxylate

C337-0089 Screening compound: 4,5-diethyl 1-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4,5-dicarboxylate
C337-0089 Screening compound: 4,5-diethyl 1-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C337-0089
4,5-diethyl 1-({[2-(trifluoromethyl)phenyl]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

C337-0089

Molecular Formula

C17H17F3N4O5 (C17 H17 F3 N4 O5)

Compound Name

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

IUPAC name

45-diethyl 1-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-123-triazole-45-dicarboxylate

SMILES

CCOC(c1c(C(OCC)=O)nnn1CC(Nc1c(C(F)(F)F)cccc1)=O)=O

InChI

InChI=1S/C17H17F3N4O5/c1-3-28-15(26)13-14(16(27)29-4-2)24(23-22-13)9-12(25)21-11-8-6-5-7-10(11)17(18,19)20/h5-8H,3-4,9H2,1-2H3,(H,21,25)

InChI Key

HMEXPRATOVKBCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749665

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.34

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.103

Distribution Coefficient, logD

2.103

Water Solubility, LogSw

-3.02

Polar Surface Area

89.934

Acid Dissociation Constant (pKa)

12.67

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

References: we are preparing a list of scientific research reports with C337-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C337-0089?
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What is the minimum amount of C337-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C337-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C337-0089
  • 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 C337-0089 available by request