5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

C18H19FN4S2 — CID 17439186

IUPAC5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(F)cc2)nn(CN2CCCC2c2cccs2)c1=S
InChIInChI=1S/C18H19FN4S2/c1-21-17(13-6-8-14(19)9-7-13)20-23(18(21)24)12-22-10-2-4-15(22)16-5-3-11-25-16/h3,5-9,11,15H,2,4,10,12H2,1H3
InChIKeyGRRVDRYXMUHYLP-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.61
Rot. Bonds4

About 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 17439186) has the molecular formula C18H19FN4S2 and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID17439186
Molecular FormulaC18H19FN4S2
Molecular Weight374.51 g/mol
Exact Mass374.10
IUPAC Name5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(F)cc2)nn(CN2CCCC2c2cccs2)c1=S
InChIInChI=1S/C18H19FN4S2/c1-21-17(13-6-8-14(19)9-7-13)20-23(18(21)24)12-22-10-2-4-15(22)16-5-3-11-25-16/h3,5-9,11,15H,2,4,10,12H2,1H3
InChIKeyGRRVDRYXMUHYLP-UHFFFAOYSA-N
XLogP4.61
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 17439186) is 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccc(F)cc2)nn(CN2CCCC2c2cccs2)c1=S.
What is the InChIKey of 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is GRRVDRYXMUHYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S2/c1-21-17(13-6-8-14(19)9-7-13)20-23(18(21)24)12-22-10-2-4-15(22)16-5-3-11-25-16/h3,5-9,11,15H,2,4,10,12H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 374.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-methyl-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17439186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).