S970-0401 Screening compound: 4-(cyclopropylmethyl)-3-[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-4H-1,2,4-triazole

S970-0401 Screening compound: 4-(cyclopropylmethyl)-3-[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-4H-1,2,4-triazole
S970-0401 Screening compound: 4-(cyclopropylmethyl)-3-[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0401
4-(cyclopropylmethyl)-3-[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-4H-1,2,4-triazole

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

S970-0401

Molecular Formula

C16H18F2N4OS (C16 H18 F2 N4 OS)

Compound Name

4-(cyclopropylmethyl)-3-[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-4H-1,2,4-triazole

IUPAC name

4-(cyclopropylmethyl)-3-[(2S)-44-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-4H-124-triazole

SMILES

Cc1c(C(N(CC(C2)(F)F)[C@@H]2c2nncn2CC2CC2)=O)scc1

InChI

InChI=1S/C16H18F2N4OS/c1-10-4-5-24-13(10)15(23)22-8-16(17,18)6-12(22)14-20-19-9-21(14)7-11-2-3-11/h4-5,9,11-12H,2-3,6-8H2,1H3/t12-/m0/s1

InChI Key

GYRRKPAKYTURLL-LBPRGKRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.566

Distribution Coefficient, logD

2.566

Water Solubility, LogSw

-2.63

Polar Surface Area

42.506

Acid Dissociation Constant (pKa)

21.08

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

S970-0401 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S970-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0401?
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What is the minimum amount of S970-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0401
  • 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 S970-0401 available by request