2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

C20H25FN4S — CID 46443559

IUPAC2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN(C2CCCC2)C2CC2)c(=S)n1C1CC1
InChIInChI=1S/C20H25FN4S/c21-18-8-4-3-7-17(18)19-22-24(20(26)25(19)16-11-12-16)13-23(15-9-10-15)14-5-1-2-6-14/h3-4,7-8,14-16H,1-2,5-6,9-13H2
InChIKeyGSYPMRUCXQSSDL-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.92
Rot. Bonds6

About 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 46443559) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID46443559
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC Name2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN(C2CCCC2)C2CC2)c(=S)n1C1CC1
InChIInChI=1S/C20H25FN4S/c21-18-8-4-3-7-17(18)19-22-24(20(26)25(19)16-11-12-16)13-23(15-9-10-15)14-5-1-2-6-14/h3-4,7-8,14-16H,1-2,5-6,9-13H2
InChIKeyGSYPMRUCXQSSDL-UHFFFAOYSA-N
XLogP4.92
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (CID 46443559) is 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is Fc1ccccc1-c1nn(CN(C2CCCC2)C2CC2)c(=S)n1C1CC1.
What is the InChIKey of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is GSYPMRUCXQSSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S/c21-18-8-4-3-7-17(18)19-22-24(20(26)25(19)16-11-12-16)13-23(15-9-10-15)14-5-1-2-6-14/h3-4,7-8,14-16H,1-2,5-6,9-13H2.
What are the key properties of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 372.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(cyclopropyl)amino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 46443559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).