C663-0717 Screening compound: methyl 2-{[4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

C663-0717 Screening compound: methyl 2-{[4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate
C663-0717 Screening compound: methyl 2-{[4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0717
methyl 2-{[4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

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

C663-0717

Molecular Formula

C18H18FN5O2S2 (C18 H18 FN5 O2 S2)

Compound Name

methyl 2-{[4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

IUPAC name

methyl 2-{[4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-124-triazol-3-yl]sulfanyl}butanoate

SMILES

CCC(C(OC)=O)Sc1nnc(CSc2ncccn2)n1-c(cc1)ccc1F

InChI

InChI=1S/C18H18FN5O2S2/c1-3-14(16(25)26-2)28-18-23-22-15(11-27-17-20-9-4-10-21-17)24(18)13-7-5-12(19)6-8-13/h4-10,14H,3,11H2,1-2H3/t14-/m0/s1

InChI Key

NRTUXDWFGLAEBF-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD05012706

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.079

Distribution Coefficient, logD

3.079

Water Solubility, LogSw

-3.25

Polar Surface Area

65.291

Acid Dissociation Constant (pKa)

17.38

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

References: we are preparing a list of scientific research reports with C663-0717 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0717?
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What is the minimum amount of C663-0717 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0717
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0717
  • 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 C663-0717 available by request