2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione

C17H23FN4S — CID 60526630

IUPAC2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)n1cnn(CN2CCCC2Cc2cccc(F)c2)c1=S
InChIInChI=1S/C17H23FN4S/c1-13(2)21-11-19-22(17(21)23)12-20-8-4-7-16(20)10-14-5-3-6-15(18)9-14/h3,5-6,9,11,13,16H,4,7-8,10,12H2,1-2H3
InChIKeyIDSYFJPJEKAEBF-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.80
Rot. Bonds5

About 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione

2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 60526630) has the molecular formula C17H23FN4S and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID60526630
Molecular FormulaC17H23FN4S
Molecular Weight334.46 g/mol
Exact Mass334.16
IUPAC Name2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)n1cnn(CN2CCCC2Cc2cccc(F)c2)c1=S
InChIInChI=1S/C17H23FN4S/c1-13(2)21-11-19-22(17(21)23)12-20-8-4-7-16(20)10-14-5-3-6-15(18)9-14/h3,5-6,9,11,13,16H,4,7-8,10,12H2,1-2H3
InChIKeyIDSYFJPJEKAEBF-UHFFFAOYSA-N
XLogP3.80
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.80
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-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione (CID 60526630) is 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione is CC(C)n1cnn(CN2CCCC2Cc2cccc(F)c2)c1=S.
What is the InChIKey of 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is IDSYFJPJEKAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4S/c1-13(2)21-11-19-22(17(21)23)12-20-8-4-7-16(20)10-14-5-3-6-15(18)9-14/h3,5-6,9,11,13,16H,4,7-8,10,12H2,1-2H3.
What are the key properties of 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 334.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 60526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).