S970-0405 Screening compound: 4-(cyclopropylmethyl)-3-[1-(2,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-4H-1,2,4-triazole

S970-0405 Screening compound: 4-(cyclopropylmethyl)-3-[1-(2,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-4H-1,2,4-triazole
S970-0405 Screening compound: 4-(cyclopropylmethyl)-3-[1-(2,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0405
4-(cyclopropylmethyl)-3-[1-(2,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-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

S970-0405

Molecular Formula

C19H22F2N4O (C19 H22 F2 N4 O)

Compound Name

4-(cyclopropylmethyl)-3-[1-(2,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-4H-1,2,4-triazole

IUPAC name

4-(cyclopropylmethyl)-3-[(2S)-1-(24-dimethylbenzoyl)-44-difluoropyrrolidin-2-yl]-4H-124-triazole

SMILES

Cc(cc1)cc(C)c1C(N(CC(C1)(F)F)[C@@H]1c1nncn1CC1CC1)=O

InChI

InChI=1S/C19H22F2N4O/c1-12-3-6-15(13(2)7-12)18(26)25-10-19(20,21)8-16(25)17-23-22-11-24(17)9-14-4-5-14/h3,6-7,11,14,16H,4-5,8-10H2,1-2H3/t16-/m1/s1

InChI Key

XWLNZTCMRLROCH-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.41

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

3.207

Distribution Coefficient, logD

3.207

Water Solubility, LogSw

-3.12

Polar Surface Area

41.488

Acid Dissociation Constant (pKa)

21.08

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.63

S970-0405 in Drug Discovery

Included in Screening Libraries

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 S970-0405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0405?
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What is the minimum amount of S970-0405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0405
  • 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 S970-0405 available by request