5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole

C22H24F2N4S — CID 166388304

IUPAC5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESFc1ccc(-n2nc(Cc3cccs3)nc2C2CCCN2C2CCCC2)cc1F
InChIInChI=1S/C22H24F2N4S/c23-18-10-9-16(13-19(18)24)28-22(25-21(26-28)14-17-7-4-12-29-17)20-8-3-11-27(20)15-5-1-2-6-15/h4,7,9-10,12-13,15,20H,1-3,5-6,8,11,14H2
InChIKeyOYMBCVZCJYMYRG-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.28
Rot. Bonds5

About 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole

5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 166388304) has the molecular formula C22H24F2N4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID166388304
Molecular FormulaC22H24F2N4S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESFc1ccc(-n2nc(Cc3cccs3)nc2C2CCCN2C2CCCC2)cc1F
InChIInChI=1S/C22H24F2N4S/c23-18-10-9-16(13-19(18)24)28-22(25-21(26-28)14-17-7-4-12-29-17)20-8-3-11-27(20)15-5-1-2-6-15/h4,7,9-10,12-13,15,20H,1-3,5-6,8,11,14H2
InChIKeyOYMBCVZCJYMYRG-UHFFFAOYSA-N
XLogP5.28
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 166388304) is 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole is Fc1ccc(-n2nc(Cc3cccs3)nc2C2CCCN2C2CCCC2)cc1F.
What is the InChIKey of 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is OYMBCVZCJYMYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4S/c23-18-10-9-16(13-19(18)24)28-22(25-21(26-28)14-17-7-4-12-29-17)20-8-3-11-27(20)15-5-1-2-6-15/h4,7,9-10,12-13,15,20H,1-3,5-6,8,11,14H2.
What are the key properties of 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole?
5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 414.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 166388304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).